Selection 1 and 4 — proposed experimental themes 2023

  • Title: Functional Electron Beams
    Tutor: Prof. Marco Beleggia.
    Abstract: This project aims at developing the concept of functional electron beams: use the electrons illuminating a sample to trigger local, controlled physical/chemical changes to the material [1]. This concept originates from Organic Ice Resist Lithography, a method for fabricating nanostructures from thin frozen layer of organic material [2-4]. The transformation of volatile molecules into a solid pattern is beam driven: acting as ionizing radiation, it progressively de-hydrogenates the molecules, creating long-lasting radicals and broken C-H bonds due to the limited mobility of chemical species and molecular fragments at low temperature. Upon warming up, the system quickly polymerizes by cross-linking. The main goal of this project is to apply functional beams to technologically relevant nanomaterials and demonstrate experimentally its disruptive potential by promoting successfully a nanoscale physical/chemical reaction impossible to realize by conventional routes.
    Collaborations: CNR Nano (IT), Technical University of Denmark (DK), Forschungzentrum Juelich (DE).
    References:
    [1] J. Phys. Chem. C 119, 5301-5310 (2015).
    [2] Nanoletters 17, 7886-7891 (2017).
    [3] Microel. Eng. 192, 38-43 (2018).
    [4] Nanoletters 18, 7576-7582 (2018).
  • Title: Artificial Intelligence Enhanced Electron Microscopy
    Tutor: Proff. Marco Beleggia, Stefano Frabboni.
    Abstract: This project's objective is to utilize artificial intelligence to establish a new imaging method in electron microscopy that can overcome the current lateral resolution limitations in low-dose conditions. The project develops from the concept of computational ghost imaging, where the coincident measurement of two entangled electrons forms the image of an object taking the information from the electron that has not passed through the object. To implement this perspective it is necessary to develop a control system of the instrument and of its electron-optical components that allows for beam-shaping of the illumination, automated data acquisition and analysis, in a fashion that is most optimized and detached from human operators.
    Collaborations: CNR-S3 (Grillo), FZ-Juelich (Dunin-Borkowski).
    References & links
    Rotunno E, Tavabi AH, Rosi P, Frabboni S, Tiemeijer P, Dunin-Borkowski RE, GRILLO V (2021). Alignment of electron optical beam shaping elements using a convolutional neural network. ULTRAMICROSCOPY, vol. 228, ISSN: 0304-3991, doi: https://doi.org/10.1016/j.ultramic.2021.113338.
  • Title: Magnetic surfaces investigation by Quantum Magnetometry
    Tutor: Prof. M. Affronte, Dr. A. Ghirri (CNR-NANO) (https://www.lowtlab.unimore.it/)
    Abstract: Nitrogen vacancy (NV) centers in diamond offer unique characteristics as spin sensors capable of probing nanoscale magnetic fields in a nonperturbative way. During this experimental PhD Thesis, the candidate will set up an learn to use the new magneto-optical quantum technique of Optically Detected Magnetic Resonance. More specifically, this proposal aims at: (a) the realization of a NV magnetometer for the implementation of quantum sensing protocols; (b) the investigation of surface magnetism of proximal magnetic materials with this technique. The project will then focus on the study of spin wave modes in ferromagnetic films aiming at achieving the highest spatial resolution and wavevector sensitivity.
    Collaborations: Dipartimento di Fisica, Università di Torino.
    References:
    [1] Casola et al., Nat. Rev. Mater. 3, 17088 (2018)
    [2] Awschalom et al., IEEE Trans. Q. Eng 2, 5500836 (2021)
  • Title: Protocols for Encoding Molecular Spin Qubits by means of Planar Superconducting Microwave Resonators
    Tutor: Prof. Marco Affronte, Dr. Claudio Bonizzoni (https://www.lowtlab.unimore.it/)
    Abstract: Molecular spins hold potential for encoding quantum bits when integrated into planar superconducting microwave resonators [1]. Molecular spins have been demonstrated to be suitable candidates for: i) encoding spin qubits [2], ii) realizing temporary memories for information [2], iii) implementing prototypes of basic single-qubit gate operations [3]. This thesis project aims to develop, implement and test advanced protocols (i.e. microwave pulses sequences) for initializing, manipulating and reading out molecular spin qubits at low temperature also by using machine learning approaches [3]. The proposed PhD activity aims at mastering microwave sequences for quantum control of solid state qubits and it aims at the design and test of protocols for quantum sensing, and at the development of mixed microwave-radiofrequency protocols for the implementation of two-qubit gate operations.
    Collaborations: Karlsruhe Institute of Technology (D).
    References & links:
    [1] Adv. Phys. X 3,1435305 (2018)
    [2] NPJ Quant. Inf. 6,68 (2020)
    [3] Phys. Rev. Appl. 18, 064074 (2022)
  • Title: Growth and functional properties of physically synthesized metal/ metal oxides core-shell nanoparticles.
    Tutor: Prof. Sergio D’Addato
    Abstract: The interest in metal nanostructured films has grown in the last years because of their fascinating physical properties and their potentiality in various applications, like magnetic recording industry, catalysis and plasmonics [1,2]. We propose a PhD thesis devoted to the investigation of metal and core-shell oxide-metal nanoparticles physically synthesized with a gas aggregation source, able to produce and mass-selected nanoclusters [2]. The study will be focused on the structure, chemical and magnetic properties of the individual particles and of the nanoparticle assembled films. Some of the techniques to be used in campus will be XPS, SEM, TEM and visible-UV spectroscopy. Part of the experimental activity will be also carried out at synchrotrons (XAFS, resonant photoemission and XMCD experiments). During this part of the activity the Ph. D. student will collaborate with CNR-IOM-ISM researchers at the ELETTRA synchrotron, performing also experiments on physically synthesized free nanoclusters beams at the Gas-phase and Circular Polarization beamlines.
    Collaborations: Dr. Yves Huttel, ICM-CSIC, Madrid; Dr. Marcello Coreno, ISM-CNR, Dr. Monica De Simone, IOM-CNR, Trieste.
    References:
    [1] S. D’Addato et al. Materials 21 (2022) 4429
    [2] J. S. Pelli Cresi et al., Nano Letters 21, 1729 (2021)
    [3] M.C. Spadaro, S. D’Addato, Phys. Scr. 93 (2018) 033001.
  • Title: Oxide-based materials for catalysis and energy-related applications.
    Tutor: Paola Luches, Stefania Benedetti, Sergio D’Addato
    Abstract: The catalytic activity of oxides can be greatly enhanced by the inclusion of low-concentration dopants or by nanostructuration. The proposed work aims at the design and synthesis of well-controlled oxide-based materials and at the study of their interaction with simple molecules, like H2, H2O or CH4. The activity includes the growth of the investigated systems by physical synthesis methods (MBE or magnetron sputtering), the electronic and morphological characterization by surface science techniques (e.g. STM, XPS, UPS) and the use of synchrotron radiation based spectroscopies (e.g. XAS), also at ambient pressure conditions.
    Collaborations: Rita Magri, UNIMORE, Italy; Piero Torelli, CNR-IOM, Trieste, Italy; Annabella Selloni, Princeton University, USA.
    References & links
    J. Phys. Chem. C 123, 13702 (2019).
    Adv Mater Interfaces 7, 2000737 (2020).
    ACS Applied Materials & Interfaces 12, 27682 (2020).https://www.iom.cnr.it/research-facilities/facilities-labs/large-scale-facilities/ape-high-energy/
  • Title: Structure and electronic properties of photoexcited states in metal/oxide nanostructures.
    Tutor: Paola Luches, Sergio D’Addato
    Abstract: The proposed activity will be focused on the study of charge excitations in functional oxide-based materials, also in combination with plasmonic nanoparticles. The goal is to obtain materials with increased visible light harvesting efficiency and with an optimized density of long-living excited states, to be applied as efficient photocatalysts. This aim will be achieved by addressing the dynamics of photoexcited states in systems with different composition and architecture using pump-probe methods. The work includes the growth of well controlled systems by physical synthesis and their investigation using ultrafast laser facilities and free electron lasers.
    Collaborations: Federico Boscherini (UniBO), Daniele Catone, Patrick O’Keeffe (CNR-ISM), Chris Milne (Eu-XFEL, Hamburg).
    References & links
    [1] J. S. Pelli Cresi et al., Nanoscale 11, 10282 (2019).
    [2] J. S. Pelli Cresi et al., J. Phys. Chem. Lett. 11, 5686 (2020).
    [3] J. S. Pelli Cresi et al., Nano Letters 21, 1729 (2021).
    http://efsl.ism.cnr.it/it/;
    https://www.xfel.eu/facility/instruments/fxe/index_eng.html
  • Title: Spectroscopic investigation of collective excitations and electronic properties in 2D materials.
    Tutor: Prof. Valentina De Renzi
    Abstract: 2D materials, as in particular graphene and transition metal chalcogenides, are currently subject of extensive investigations due to their huge potential applications in the field of nanoelectronics, photonics, sensing, and energy storage.
    This research project aims to experimentally investigating the electronic properties and the collective excitations of 2D materials, by means of surface science techniques. In particular, two types of systems will be considered: (i) supported and free-standing graphene, with particular regards to the modification of its dielectric and electronic properties upon alkaline doping; (ii) transition metal dichalcogenides, which represents a rich playground to investigate the onset of correlated electronic phases, as for instance the charge density waves and excitonic insulator (EI) phases. Extensive collaborations with both theoretical and experimental groups are envisaged, as well as experiments based on synchrotron radiation techniques.
    Collaborations: A. Ferretti and D. Prezzi (CNR - S3), E. Da Como (Univ. of Bath), C. Mariani and M.G. Betti (La Sapienza), D (Australia).
  • Title: Teaching Quantum Thinking: investigating effective methodologies to introduce quantum physics in secondary school curricula.
    Tutor: Prof. Valentina De Renzi
    Abstract: Quantum Mechanics (QM) is at the core of our understanding of natural phenomena, and at the basis of fundamental technological developments. In the last decades, with the deployment of quantum technologies, its relevance and influence has been extending from physics, chemistry and engineering, to biology, computer science and metrology.
    Despite its paramount importance, QM has not yet been truly assimilated as part of common culture, at variance with other most relevant scientific theories, such as evolution, genetics and Einstein’s relativity, due both to its mathematical complexity and to the counter- intuitive character of most of its rules and predictions.
    This thesis project aims to design and test an effective approach to introduce QM and QTs in secondary schools, capable of promoting a clear understanding of the fundamentals of QM, and bringing its paradigms (the concepts of quantum state, superposition, state-collapse and entanglement) closer to common scientific literacy [1,2,3]. To this aim, strict collaboration with educationalists (DESU, Unimore), as well as quantum scientists involved in educational projects in Italy (Italian Quantum Weeks project) [4] and abroad will be pursued.
    Collaborations: Chiara Bertolini and Enrico Giliberti (DESU, Unimore) Maria Bondani (CNR-INF Como), Marco Genoni and Andrea Smirne (Unimi) , Erica Andreotti (University Colleges Leuven-Limburg, Belgium).
    References:
    [1] G.C Ghirardi “Un’occhiata alle carte di Dio” Il Saggiatore, Milano 1997
    [2] PHYSICAL REVIEW PHYSICS EDUCATION RESEARCH 15, 010130
    [3] Education & Outreach - Quantum Technology https://qt.eu/about-quantum-flagship/
    [4] https://www.quantumweeks.it/
  • Title: Experimental study of triboelectricity at the macro/meso-scale.
    Tutor: Prof. Alberto Rota
    Abstract: Tribo-electricity (TE) is the phenomenon for which an electrical potential difference originates between two sliding bodies. This ensues from the contact electrification (CE) effect, by which charges transfer from one insulator to another during contact and remain there as the materials are separated. Rubbing of the two materials greatly enhances CE in a very unpredictable way, and sometimes leading to strong electro-static potentials. The TE effect is known to vary considerably depending on several working conditions, such as the number of scan cycles and temperature, and it increases with the interfacial pressure, often involving piezoelectric (PE) properties emerging in crystalline materials that possess non-centrosymmetry. Macroscale experiments provide the most direct way to address TE phenomena. Experimental activity mostly relies on monitoring CE and TE under different conditions, namely different load, sliding speed, working ambient. Curiously enough, friction forces are not always systematically monitored in the course of such experiments albeit being considered the main drivers of charge generation. Meso-macro-scale experiments will consist in pin/ball-on-disc tests at different load and velocity, to estimate CE, and to monitor in real time the generated TE and its correlation with the coefficient of friction (COF).
    The proposed activity is part of TRIEL PRIN project 2022. The activities of the projects include Theoretical (UniMI) and experimental activity at the nanoscale (CNR SPIN) of triboelectric phenomena.
    Collaborations: PRIN 2022 TRIEL, R. Guerra (UNIMI), A. Gerbi (CNR SPIN Genova).
    References: R. Horn et al., Science 256, 362 (1992).
  • Title: Friction at the nanoscale.
    Tutor: Prof. Alberto Rota
    Abstract: Friction, wear and adhesion properties of materials are strictly related to a number of chemical and physical processes occurring at their surfaces. In this context, the prosed activities are oriented to nanoscale phenomena, mainly explored by scanning probe microscopy (AFM-STM), and to macroscale ones, with the use of tribometers and chemical characterizations techniques. Projects actually running explore tribological processes of 2D lamellar structures, such as graphene and MXenes, from both fundamental and applied point view. The activities try to correlate nanometric properties of such materials to macroscale phenomena. These activities include the study of strain-friction correlation, generation of self-assembled nanostructures (nanoscrolls) and friction-induced chemical tribolayers.
    Collaborations:
    - The activity are part of the project MIUR-PRIN 2019-2022 “Understanding and Tuning FRiction through nanOstructure Manipulation” (UTFROM).
    - Prof. A, Rosenkranz, Universidad de Santiago de Chile
    References:
    - Small 2021, 17 (47), 2104487. https://doi.org/10.1002/smll.202104487.
    - Rota et al., Friction, https://doi.org/10.1007/s40544-022-0709-3
  • Title: In-Operando study of elementary mechanisms of (photo)-electrochemical devices for energy conversion and storage: fuel cells and electrolysers.
    Tutor: Prof. Roberto Biagi
    Abstract: The proposed activity is at the base of the technology development devoted to decarbonizing the energy production chain. Devices like batteries, fuel cells and electrolysers allow the energy conversion and storage of electrical energy at different timescales, mandatory for an efficient and delayed use of renewable energy sources, intermittent by nature. This is the new paradigm adopted all around the world. These devices are known from decades, however their characteristics at present do not totally fit the requirements for a massive use. Only recently it is possible to carry out X-ray absorption (XAS) *during* the device functioning, allowing the access to the microscopic details and to the understanding of the intimate mechanisms: the knowledge needed for performing targeted actions. The XAS measurements need to be performed at synchrotron labs, however most of the activity will be carried out on-campus, within a close-knit interdisciplinary group that embraces chemists of different backgrounds, experimental and theoretical-computational physicists and engineers.
    Collaborations: DSCG@UniMORE, ELETTRA Synchrotron, CNR-IOM
  • Title: Semiconductor nanowire components for classical and quantum circuitry.
    Tutor: Dr. F. Rossella
    Abstract: III-V semiconductor nanowires and nanowire heterostructures (core-multishell, quantum dots, superlattices) will be used as building blocks to engineer classical and quantum electronic nanodevices, with applications encompassing energy conversion and harvesting, sensing and information and communication technologies. Selected PhD candidates will master advanced nanofabrication techniques, electrical and thermal transport measurements, use of cryogenic systems and magnetic fields, microwave technologies and multiscale modeling (Comsol).
    Collaborations:
    Prof. Lucia Sorba, NEST, Scuola Normale Superiore and Istituto Nanoscienze-CNR (Pisa);
    Prof. Enrique Diez, Nanotechnology group, Salamanca University (Spain)References and links
    D. Prete, et al., Advanced Science 2023, 2204120
    S. Cornia, et al., Adv. Funct. Mater.2023, 33, 2212517
    L. Peri, et al., Nano Energy 103, 2022, 107700
    National PNRR project “Ecosistema per la transizione sostenibile in Emilia-Romagna” (https://ecosister.it/)
    National PNRR project "Centro Nazionale per la mobilità sostenibile"
    National INFN project “QUANtum Technology Experimental Platforms” (QUANTEP), [pdf]
  • Title: Exploring novel 2D electronics and twistronics.
    Tutor: Dr. F. Rossella
    Abstract: Candidates will develop electronic devices based on 2D materials and heterostructures for both classical or quantum applications. Novel devices architectures will be fabricated starting from graphene and other 2D materials (TMDs, h-BN, layered oxides and their heterostaks). Their unique functionalities of electrical and/or thermal transport will be investigated in transport experiments carried out in the T range from 400K to 250mK, also in magnetic fields, also applying microwaves. New physics and device functionalities will be unveiled by the combined use of top-quality 2D materials and heterostacks and advanced techniques for the doping and the gate-control of the engineered nanodevices.
    Collaborations:
    Dr. Camilla Coletti, CNI@NEST - Italian Institute of Technology (Pisa);
    Prof. Enrique Diez, Nanotechnology group, Salamanca University (Spain)
    References and links:
    L. Martini, et al., ()
    S. Pezzini, et al., 2D Materials 7, 041003 (2020). https://doi.org/10.1088/2053-1583/aba645
    S. Pezzini, et al., Nano. Lett. 2020, 20, 5, 3313–3319
    National PNRR project “Ecosistema per la transizione sostenibile in Emilia-Romagna” (https://ecosister.it/)
    National PNRR project “Centro Nazionale per la mobilità sostenibile” (Centro Nazionale per la mobilità sostenibile)
    National INFN project “QUANtum Technology Experimental Platforms” (QUANTEP), [pdf]
  • Title: Mechanobiology by in vitro cell stretching coupled with microfluidic approaches.
    Tutor: Prof. Andrea Alessandrini
    Abstract: Many cells in our tissues are continuously exposed to stretching stimuli and adjust their behaviour by homeostatic processes if these stimuli change. In this proposal, stretching devices will be developed in order to expose different cell types (cardiac fibroblasts, cells of the lung and other cells) to cyclic stretching stimuli coupled with shear stress produced by fluid flow in a microfluidic set-up. The devices will be characterized using FEA simulations and experimental investigations. In particular, the work will concentrate on the analysis of the homeostatic reaction of the traction force applied by cells to changing stimuli. To this aim, the Traction Force Microscopy technique will be implemented in the context of the stretching devices. At the same time, particular relevance will be given to the live-imaging of the mechanotrasduction processes from the substrate to the cell nucleus exploiting photolithographic approaches to introduce confined migration of the cells.
    Collaborations: Department of Life sciences Unimore, Eldor Lab (INBB Bologna).
    References:
    Annals of Biomedical Engineering 49 (9), 2243-2259, 2021
    The NF-Y splicing signature controls hybrid EMT and ECM-related pathways to promote aggressiveness of colon cancer, Cancer Letters, Rigillo G et al, accepted for publication, 2023
  • Title: Design of micro- and nanopatterned conductive substrates for cell guidance driven by multiple stimuli.
    Tutor: Dr. Michele Bianchi
    Abstract: Multiscale patterned materials can be exploited to gain insights into biophysical processes that are still poorly understood at the cellular and sub-cellular levels but play a key role in many physiological and pathological conditions. In this proposal, micro- and nanoscale patterned polymer substrates will be fabricated by different techniques, including soft lithography, photolithography and 3D printing. Conductive polymer blends will be obtained by the addition of highly conductive 2D materials, including MXenes and CNTs. Multiscale patterned materials endowed with both electrical and topographical cues will be used to study cell-material interaction, migration and differentiation under environmental conditions that better mimic biological ones. A full range of morphological/chemical/physical/electrical characterizations (including AFM, SEM, TEM, microRaman, contact angle, FTIR, impedance spectroscopy) and biological assays will be carried out, also in collaboration with partners. Collaborations: Maurizio Prato (CIC-Biomagune, Spain), Leeya Engel (Technion Institute of Technology, Israel), Silvia Panseri (ISTEC CNR, Italy), Carol Imbriano (UNIMORE, Italy).
    References & links:
    -Lunghi A et al. Advanced Materials Interfaces 2022, 9 (25), 2200709.
    -Bianchi M. et al. Advanced Science 2022, e2104701
  • Title: Noncovalent intermolecular interactions for specific recognition of perfluorinated molecules in water.
    Tutor: Prof. Fabio Biscarini
    Abstract: Poly- and PerFluoroAlkyl Substances (PFAS) in water pose an environmental problem of uttermost urgency. In-field deployable sensors for ambient or in-line monitoring treatments of wastewater, leachates from solid waste, or gas emissions, are missing and needed. This thesis will focus on the identification of PFAS at ultra-low concentrations in water by exploiting the fluorous-fluorous interaction and the dynamic aggregation behaviour in water from single dissolved molecules to micelles. The Evolvable PFAS Sensor (EPS) relies on surface-bound nanosized aggregates of PFAS as the recognition elements of PFAS. These will be grown by patterning nuclei in Self Assembly Monolayers and exposing EPS to spiked PFAS solutions. The EPS bound aggregates will incorporate PFAS molecules or aggregates from solution to lower the size-dependent electrochemical potential. The project will demonstrate a specific sensor at all lengthscales in field deployed in real freshwater samples.
    Collaborations:
    Università di Bologna (Francesco Zerbetto);
    Politecnico di Milano (Pierangelo Metrangolo).
  • Title: The Physics of Reduced Graphene Oxide Electrolyte-Gated Transistor (rGO-EGT) sensors.
    Tutor: Prof. Fabio Biscarini
    Abstract: Electrolyte-gated transistors EGTs based on reduced graphene oxide rGO were demonstrated as ultra-sensitive and highly specific biosensors and immunosensors. The aim of the thesis is to explain how biorecognition at the gate electrode functionalized with specific recognition groups towards the target analyte affects the peculiar physical properties of rGO and how then is transduced into large current variation. Based on the analysis of the electrochemical potential profile across the working device, we derive a theory that describes the transfer curve as a function of the concentration. The multiparametric analysis of rGO-EGT ambipolar response explains that the effects of recognition events on charge carrier density is mostly due to the influence of concentration of charge neutrality point and interfacial capacitance, whereas charge carrier mobilities, transconductance and transfer curve curvature are independent of concentration.
    Collaborations:
    Université de Strasbourg (Paolo Samorì);
    LNano-CNN Brazil (Rafael Furlan do Oliveira).
  • Title: Spin-dependent electrochemistry.
    Tutor: Prof. Claudio Fontanesi
    Abstract: The charge transmission in chiral systems is spin selective, referred as “chiral-induced spin selectivity” (CISS) effect [1], an area of growing interest in science (“… a very intriguing phenomenon which has been attracting enormous attention in recent years …” from the report of an unknown reviewer). The implementation of the CISS effect in electrochemistry led to the development of the so-called spin-dependent electrochemistry (SDE): measurements are carried out in an electrochemical system where spin-injection and spin-polarized currents are controlled by using ferromagnetic electrodes.[2,3] SDE is an effective paradigm in addressing the influence of spin in the charge transmission mechanism at the electrode/solution interface. In my group recently the attention is focussed on the physics underlying the chiral-recognition/enantio-selectivity and chiral-induction processes (beyond the key & lock picture).[4,5]
    Collaborations: Prof. Ron Naaman, Weizmann Institute of Science, Israel. Prof. Massimo Innocenti, Dept of Chemistry, UniFI. Prof. Jana Kalbáčová Vejpravová, Department of Condensed Matter Physics, Charles Univ., Prague, Czech Republic Prof. Narcis Avarvari, Dept. of Chemistry, Angers, FR.
    References:
    [1] https://doi.org/10.1126/science.283.5403.814.
    [2] https://doi.org/10.1016/j.coelec.2017.09.028.
    [3] https://doi.org/10.1021/acs.accounts.6b00446.
    [4] https://doi.org/10.1002/anie.201911400.
    [5] https://doi.org/10.1002/smtd.202070038.
  • Title: Transparent conductive oxide films and nanostructures for plasmonic applications.
    Tutor: Sergio D’Addato; Stefania Benedetti, Alessandro di Bona, (CNR NANO)
    Abstract: Recently a new class of materials, i.e. transparent conductive oxides (TCO), has been extensively explored for plasmonic applications in fields like optoelectronics and gas sensing for greenhouse gasses, to substitute noble metals, which are expensive and hard to integrate in CMOS devices. TCOs combine a low resistivity and a high transparency with a plasmon resonance that can be tuned from the VIS to mid-IR range. The proposed activity aims at the growth of Al:ZnO (or similar plasmonic compounds) by reactive sputter deposition and its nanofabrication in simple devices by electron beam or optical lithography. We aim to study the structural, optical and electronic properties by tuning the doping (either passively or actively through applied bias) and the crystalline order towards amorphous films. The systems will be analyzed by means of several state-of-the-art techniques (XPS, SEM, XRD, Hall, transport, AFM, optical spectrophotometry), present at the Physics Department in collaboration with CNR-NANO, and with other Italian and international teams and at large scale facilities, in strong connection with theoretical collaborators.
    Collaborations: F. Bisio (CNR SPIN Genova), P. Torelli and G. Pierantozzi (CNR IOM and NFFA Trieste), A. Calzolari (CNR NANO), M. Ortolani (Univ. La Sapienza Roma), F. Scotognella (Politecnico Milano).
    References:
    ACS Appl. Mater. Interfaces 15, 3112–3118 (2023)
    Appl. Surf. Sci 624, 157133 (2023)
    Small 17, 2100050 (2021)
    Phys. Chem. Chem. Phys., 19, 29364 – 29371 (2017)
  • Title: Mechanobiology of multicellular aggregates.
    Tutor: Prof. Andrea Alessandrini
    Abstract: Studies of cell behaviour using in-vitro models could produce misleading results when they are translated to in-vivo systems due to non-physiological conditions for the cell culture environment. In order to improve the similarity to in vivo systems, multicellular spheroids appear as a very promising model system, especially to reproduce the microenvironment of tumor cells. In this thesis project we aim to study the mechanobiology of multicellular spheroids (e.g. glioblastoma multiforme) using Traction Force Microscopy of aggregates embedded in different extracellular matrices. We will exploit advanced optical microscopy techniques such as light sheet (fluorescence) and two-photon microscopy which enables 3D imaging analysis. Specific set-ups to allow imaging inside the 3D spheroid will be developed. At the same time, the mechanical properties of spheroids will be characterized using the micropipette aspiration technique (coupled with light sheet microscopy) and by analysing the spreading properties and the corresponding spheroid surface tension.
    Department of Life sciences Unimore, Dept of Biomedical, Metabolic and Neural Sciences, Center for Neuroscience and Neurotechnologies, Unimore.
    References: The NF-Y splicing signature controls hybrid EMT and ECM-related pathways to promote aggressiveness of colon cancer, Cancer Letters, Rigillo G et al, Cancer Lett, 2023, 567, 216262. https://doi.org/10.1016/j.canlet.2023.216262.
 

Selection 1 and 4 — proposed theoretical themes 2023

  • Title: Spectroscopy fingerprints of defects in graphene by atomistic simulations combined to machine learning techniques.
    Tutor: Prof. Alice Ruini.
    Abstract: Drag reduction in automotive and aeronautical components is a key sustainability strategy to improve efficiency, reduce energy consumption and cut greenhouse gas emissions. In this thesis project, we will leverage state-of-the-art ab initio atomistic simulations and multi-scale approaches to tackle the potential low-drag and self-cleaning properties of graphene-based coatings. We plan to address the key aspect related to defect formation and damage in presence of the substrate, by performing state-of-the-art theoretical spectroscopies for defective graphene which will also allow an experimental validation of the defect statistics and morphology predicted by the simulations. We also plan to exploit these results in combination with the development of machine learning and high-throughput techniques to solve inverse problems, i.e. going from simulated spectra to defect configurations. This activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups, in particular within the PNRR initiatives where we are actively involved, such as Centro Nazionale Centro Nazionale di Ricerca in “High Performance Computing, Big Data e Quantum Computing”.
    Collaborations: Deborah Prezzi (CNR-NANO), Daniele Dragoni (Leonardo SpA), Eleonora Luppi (Univ Sorbonne, Paris).
    References:
    For further details, please contact alice.ruini@unimore.it
  • Title: Development and exploitation of advanced methods in electronic structure theory.
    Tutor: A. Ruini (tutor, UniMoRe), E. Molinari (UniMoRe), A. Ferretti (CnrNano), D. Varsano (CnrNano).
    Abstract: The field of first principles electronic structure simulations is rapidly evolving spurred on the one side by the advances in experimental capabilities, and by the opportunities opened by exascale and high performance computing (HPC), or Quantum computing, on the other. In this scenario, the hierarchy of spectral methods [1] based on the many-body Green’s function theory is particularly appealing to address both total energies and spectroscopc quantities. Moving from DFT and climbing this hierarchy is the overarching theme of this Thesis. In particular, a list of subject includes: (i) the development, implementation, and assessment of beyond-GW and vertex-corrected self-energies from many-body perturbation theory (MBPT) [2]; (ii) the extension of existing approaches [3] to study linear response properties (e.g. the dynamical Bethe-Salpeter equation); (iii) the development and exploitation of dynamical potentials (obtained e.g. via ad hoc Sham-Schulter-like equations) in self-consistent computational schemes [4]; (iv) the possibility of including environment effects in MBPT methods using embedding theory.
    [1] doi: 10.1038/s41563-021-01013-3
    [2] J. Chem. Theor. Comput. 18, 3703–3717 (2022). doi: 10.1021/acs.jctc.2c00048
    [3] Phys. Rev. B 104, 115157 (2021). doi: 10.1103/Phys-RevB.104.115157
    [4] Phys. Rev. Res. 4, 013242 (2022). doi:10.1103/PhysRevResearch.4.013242
    Collaborations: Prof. N. Marzari’s group at EPFL, Lausanne, CH; Dr. P. D’Amico, Dr. C. Cardoso, CnrNano, IT.
    References: For further details, please contact alice.ruini@unimore.it
  • Title: Magnetism and topology in two-dimensional materials.
    Tutor: Prof. Marco Gibertini.
    Abstract: Reducing the thickness of layered materials down to the ultimate monolayer limit can disclose manifold unexpected phenomena. Among these, two appear to be particularly fascinating. On one side magnetism that, although becoming more fragile in 2D, can occur in unprecedented phases (like the Berezinskii–Kosterlitz–Thouless phase) and can be easily manipulated through electric fields, doping, etc. On the other side, 2D materials can host topological states of matter like the quantum spin-Hall phase or, in combination with magnetism, the anomalous Hall phase. This project will focus on the prediction of novel magnetic and topological 2D materials from first-principles simulations and their characterization (even through analytical models) in collaboration with experimental groups. Simulating these materials might pose several interesting challenges associated with the interplay between electronic correlations, van-der-Waals interactions, and spin-orbit coupling. Methodological developments can thus be also expected.
    Collaborations: Theory: Prof. Nicola Marzari (EPFL, Switzerland), Dr Silvia Picozzi (SPIN-CNR, Chieti), Dr Antimo Marrazzo (UniTs). Exp: Prof. Alberto Morpurgo (U. Geneva, Switzerland).
    References:
    NPJ 2D Materials and Applications (2022)
    Phys. Rev. Research 2, 012063(R) (2020)
    Nature Nanotechnology 14, 408 (2019)
    Nature Nanotechnology 14, 1116 (2019)
  • Title: Phonons and electron-phonon interactions in low-dimensional materials.
    Tutor: Prof. Marco Gibertini.
    Abstract: In low-dimensional materials, electrostatic effects become subtle as most of the field lines extend outside the material and are thus not screened by electrons. This is particularly relevant when describing long wavelength perturbations that give rise to finite electric fields, such as longitudinal optical phonons. The aim of this project is to formulate a proper description of long-range electrostatic effects on phonons and electron-phonon interactions in one-dimensional materials by extending an approach recently put forward in two dimensions [Phys. Rev. X 11, 041027 (2021)], possibly including the effect of screening from free carriers in the system. The approach can then be applied to efficiently interpolate phonon frequencies and electron-phonon coupling over dense grids. Alternatively (or in addition), the project aims at building on top of the above developments a model to combine the response of different low-dimensional materials (1D or 2D) to account for remote screening/electron-phonon coupling without the need for direct expensive calculations of the heterostructure.
    Collaborations: Dr Thibault Sohier (CNRS Montpellier, France), Dr Massimiliano Stengel (ICREA, Spain), Prof Samuel Poncé (U. Louvain, Belgium), Prof Nicola Marzari (EPFL, Switzerland).
    References:
    Phys. Rev. B 107, 155424 (2023)
    Phys. Rev. Materials 5, 024004 (2021)
    Phys. Rev. Materials 2, 114010 (2018)
  • Title: Plasmons and ferroelectricity in bilayer Td-MoTe2.
    Tutor: Prof. E. Molinari, Dr.M. Rontani and Dr. D. Varsano (CNR-NANO).
    Abstract: We propose to investigate a remarkable two-dimensional semimetal, bilayer MoTe2, which exhibits simultaneous superconductivity and ferroelectricity---two kinds of order that are usually incompatible and whose microscopic origin is here unknown. Since evidence suggests that electron-hole correlations play a relevant role, we will first determine the equilibrium structure of the bilayer from first principles, and then find out the neutral collective excitations (excitons/plasmons) by solving their (Bethe-Salpeter) equation of motion. This will allow us to assess whether ferroelectricity is of purely electronic origin or derives from ion displacements, as well as to gain insight into the unconventional mechanism driving superconductivity.
    Collaborations: Claudia Cardoso and Andrea Ferretti (CNR-NANO); experimental teams: David Cobden (Univ Washington), Hope Bretscher (Univ Columbia), Peter Abbamonte (Univ Illinois Urbana-Champaign).
    References & links:
    [1] Jindat et al., Nature 613, 48 (2023).
    [2] Group website: https://excitonic-insulator.nano.cnr.it/.
  • Title: Continuous-time and discrete-time quantum walks for quantum estimation theory.
    Tutor: Prof. Paolo Bordone, Prof. Matteo G.A. Paris (UniMi).
    Abstract: Quantum walks (QWs) are a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. Due to their mathematical formulation and their connection with quantum information, QWs are also suitable for quantum estimation theory and quantum metrology. In these research areas the main focus is on the time evolution of systems guided by one or more unknown parameters, which can be estimated through measurement of variables that depend on it. The two main quantities to assess in this research area are the Fisher Information (FI) and the Quantum Fisher Information (QFI). The amount of information theoretically achievable through a measurement is expressed by the Quantum Fisher Information, while the actual information extracted by the classical Fisher Information. Starting from quantum walks models and from the concepts of FI and QFI just for pure states and concerning a single parameter, we intend to generalize them in the case of different physical models such as mixed states and for multiparameter estimation.
    Collaborations: Università degli Studi di Milano.
    References:
    International Journal of Quantum Information, vol. 7, no. supp01, pp. 125–137, 2009.
    Physical Review A, 102, 042214, 2020.
    Physics Letters A, vol. 384, no. 12, p. 126311, 2020.
    Physical Review E, 104, 014136, 2021
  • Title: Semiconductor Quantum Dot devices for Quantum Computation.
    Tutor: Prof. Paolo Bordone, Dott. Filippo Troiani (CNR Nano), Dott. Andrea Bertoni (CNR Nano).
    Abstract: Silicon Quantum Dots (QDs) are a promising platform for the implementation of spin qubits in semiconductor solid state systems. High fidelity has been reached for all fundamental operations, including single- and two-qubit gates, as well as state initialization and readout. We focus on holes states in the valence band of Silicon, which show a strong spin-orbit coupling and allow for an all-electric manipulation of the qubit. So far we have studied the interplay between the electrostatic confinement of single and double QDs and the band composition of the hole ground- and first-excited states. We analyzed the possibility of exploiting the qubit as a quantum sensor of the electrostatic environment, by means of the quantities that determine the time-evolution of the qubit under external signals. A fundamental step forward will be to study the implementation of a universal set of quantum gates, not only for any number of qubits, but also in the scope of generalizing the computational unit to higher dimensions.
    Collaborations: CNR Nano.
    References:
    Phys. Rev. Applied 16, 054034 (2021).
    IEEE Electron Device Letters 40, 1 (2019)
    Phys. Rev. B 104, 035302 (2021)
    arXiv:2303.07161v1 (submitted)
  • Title: Designing spin-defects with quantum characteristics for quantum information technologies.
    Tutor: Dott. Marco Govoni.
    Abstract: The goal of this program is to study solid-state spin-defects as optical emitters for quantum information science (quantum communication, computing, and nanoscale sensing), with quantum states that are both robust and easily controllable with light. Electrons bound by a point-defect to a region on the order of a single lattice constant in semiconductors can be regarded as analogues of atomic systems in an effective vacuum, with spin and optical properties that are determined by the interplay between the defect and its host local environment. So far, the NV center in diamond has represented the most studied prototypical example of an isolated quantum system embedded within a solid-state lattice, with proven room temperature operability. Several candidate defects and host materials are under scrutiny to realize solid-state single-photon emitters with an optical interface in the telecom range, using materials that possess a scalable fabrication process, and exhibiting long coherence times for improved quantum functionality. Computational models based on first-principles numerical simulations offer the opportunity to accelerate the examination of candidate materials and understand the factors that can be controlled to generate quantum characteristics. Key science questions that will guide this research include: How does the local environment surrounding the defect site influence its spin-polarization? What factors can be controlled to generate optimal quantum functionalities? Can we alter the strengths of the fundamental physical interactions between the defect and the host to access new or unusual behaviors? The student will use electronic structure methods to understand the physical processes underlying the optical, spin, and thermodynamical properties of spin-defects in semiconductors. The proposed research will leverage leadership computing facilities and experimental collaborations in EU and USA.
    Collaborations: Theory: R. Bianco (Unimore), A. Calzolari (CNR-Nano), M. Chan (ANL, USA), J. de Pablo (UChicago, USA), M. Ferrario (Unimore), G. Galli (UChicago, USA), M. Gibertini (Unimore), F. Gygi (UCDavis, USA), I. Marri (Unimore), O. Pulci (U Tor Vergata), J. Whitmer (UNotreDame, USA). Experiment: R. Dell’Anna (Fondazione Bruno Kessler), J. Forneris (UniTo), J. Heremans (ANL, USA), L. Pereira (KU Leuven, Belgium), Z. Siketić (RBI, Croatia). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA).
    References & links:
    [1] https://doi.org/10.1038/s41524-022-00928-y
    [2] https://doi.org/10.1103/PhysRevMaterials.5.084603
    [3] https://doi.org/10.1039/D0CP04585C
    [4] https://doi.org/10.21105/joss.02160
    [5] https://doi.org/10.1038/s41563-018-0192-4
    [6] https://doi.org/10.1103/PhysRevMaterials.2.124002
    [7] https://doi.org/10.1103/PhysRevMaterials.1.075002
    [8] https://doi.org/10.1038/srep20803
  • Title: Extending the scope of first principles spectroscopy with method and algorithmic development.
    Tutor: Dott. Marco Govoni.
    Abstract: The simulation of light activated processes in materials for energy sustainability and quantum information science requires a robust description of neutral excitations in complex heterogeneous systems. In this program we will develop a hierarchical modeling approach that enables us to simulate neutral excitations in materials with increasing complexity. We will carry out the simulation of excitons for large systems using density matrix perturbation theory, where the dielectric screening is evaluated from first principles with a finite field method or approximated by machine learning models. The simulation of neutral excitations in the presence of structural relaxations will be carried-out using the Huang-Rhys theory. Weak and strong electron correlation regimes will be studied using time-dependent density functional theory / many-body perturbation theory, and a quantum embedding theory based on Green’s function theory, respectively. Key science questions that will guide this research include: Which numerically manageable approximations allow us to simulate neutral excitations for large heterogenous systems? What are the key factors that play a crucial role in developing robust quantum embedding methodologies? How can we efficiently simulate structural relaxation in the excited states? The student will have the opportunity to advance the state-of-the-art electronic structure calculations by developing strategies to leverage emerging trends in the high-performance computing landscape, which include exascale and quantum computing.
    Collaborations: Theory: A. Ferretti (CNR-Nano), G. Galli (UChicago, USA), S. Pittalis (CNR-Nano), O. Pulci (U Tor Vergata). Experiment: J. Forneris (UniTo), J. Heremans (ANL, USA), J. Xu (ANL, USA). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
    References & links:
    [1] https://doi.org/10.1021/acs.jctc.2c00241
    [2] https://doi.org/10.1021/acs.jctc.2c01119
    [3] https://doi.org/10.1021/acs.jctc.2c00240
    [4] https://doi.org/10.1038/s43588-022-00279-0
    [4] https://doi.org/10.1039/D1SC00503K
    [5] https://www.nature.com/articles/s41524-021-00501-z
    [6] https://doi.org/10.1038/s41524-020-00353-z
    [7] https://doi.org/10.1103/PhysRevLett.122.237402
    [8] https://doi.org/10.1021/ct500958p
  • Title: Electron-phonon coupling beyond the linear regime.
    Tutor: Dott. Raffaello Bianco.
    Abstract: The linear coupling between phonons and electrons provides the fundamental approach for computing, from first principles, the contribution of the interaction between nuclei and electrons to the properties of materials. However, in certain materials, such as superconductors, doped manganites, halide perovskites, and quantum paraelectrics, there is evidence of nonlinear coupling between eletrons and atomic displacements playing a significant role. These observations have sparked interest in exploring new avenues to accurately model and predict the electrical-transport properties of such materials. Building upon a novel approach presented in [1], this project will focus on studying the electrical transport properties of materials where the current approaches based on linear electron-phonon coupling fail to reproduce the experimental results. The project will involve methodological developments, numerical implementations, and applications to calculate materials' properties.
    Collaborations: Prof. Ion Errea (UPV/EHU, Spain), dott. Dino Novko (IoP, Croatia).
    References:
    [1] https://arxiv.org/abs/2303.02621
  • Title: Efficient inclusion of quantum and anharmonic effects in nuclei dynamics’ calculations.
    Tutor: PDott. Raffaello Bianco.
    Abstract: The atomic motion is crucial in many important properties of materials, such as electrical/thermal transport, phase transitions, and vibrational spectra. However, simulating the dynamics of nuclei from first principles becomes exceptionally challenging when quantum/thermal fluctuations are relevant (e.g., at high temperatures or with light atoms) and the potential energy of nuclei is anharmonic. Significant progress has been made in recent decades in implementing new approaches to efficiently include quantum and anharmonic effects in the dynamics of nuclei, specifically with SSCHA [1,2]. This project will focus on further developments of the SSCHA method to improve its capabilities and competitiveness compared to other more computationally demanding techniques. The project will include methodological developments, numerical implementations, and applications to calculate materials' properties, such as perovskites and high-Tc superconductors.
    Collaborations: Prof. Ion Errea (UPV/EHU, Spain).
    References:
    [1] https://sscha.eu/
    [2] Journal of Physics: Condensed Matter 33, 363001 (2021)
  • Title: Plasmonics in disordered systems.
    Tutor: Dr. Arrigo Calzolari (CNR-NANO) and Prof. Alice Ruini (FIM, UniMoRe).
    Abstract: By using multiscale/multiphysics theoretical approaches, this thesis aims at investigating disordered metallic systems (e.g. amorphous, glasses), as advanced materials for plasmonic applications, as alternative to standard noble metals. The main goal is unravelling the role of structural disorder on the plasmonic response of the promising systems and the implementation of these materials in prototypical devices (such as gas sensors). The activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups, also within the PNRR initiative (HPC center) and PRIN2022 program.
    Collaborations: Dott.ssa Stefania Benedetti (CNR-NANO), Michele Ortolani (Univ. La Sapienza, Roma).
    References & links: For further details and references see http://amuse.nano.cnr.it or contact arrigo.calzolari@nano.cnr.it
  • Title: Real-life metal-oxides for electronics and neuromorphic computing.
    Tutor: Dr. Arrigo Calzolari (CNR-NANO) and Prof. Alice Ruini (FIM, UniMoRe).
    Abstract: Development of disruptive technology requires the simultaneous materials and device co-design. This call for a description of materials not described as ideal perfect entities, but rather that includes complex effects such as off-stoichiometry, disorder, interfaces, contacts, growth conditions, environments, etc. The aim of this thesis is to provide microscopic theoretical understanding of the characteristics (e.g. defects/ion diffusion) that drive the electrical properties of advanced metal-oxides used in electronic devices and/or memristors for neuromorphic computing. The activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups.
    Collaborations: Enrico Della Gaspera (RMIT, Melbourne AU), Luca Larcher (Applied. Materials Italia).
    References & links :
    For further details and references see http://amuse.nano.cnr.it or contact arrigo.calzolari@nano.cnr.it
  • Title: Aspects of Wilson loops in various dimensions.
    Tutor: Prof. Diego Trancanelli.
    Abstract: Gauge theories describe fundamental interactions at the microscopic scale. They most efficiently apply whenever the interaction strengths are small enough, but interesting phenomena emerge from collective behavior of strongly correlated microscopic degrees of freedom, a challenge for analytical predictions of quantum effects. This project will be concerned with the interplay between strongly coupled gauge theories and their dual holographic description within the Anti de Sitter/Conformal Field Theory (AdS/CFT) correspondence. This will be achieved by considering Wilson loops, an important class of physical observables at the crossroads of the correspondence.
    Collaborations: N. Drukker (King’s College London), L. Griguolo (Parma), S. Penati (Bicocca), D. Seminara (Firenze).
    References & links:
    https://arxiv.org/abs/1910.00588
    https://arxiv.org/abs/2305.01647
  • Title: Machine-learning aided spectroscopic investigation of materials and interfaces for next generation batteries.
    Tutor: Elisa Molinari, Deborah Prezzi.
    Abstract: The thesis will focus on two central problems for future batteries: Understanding and controlling the microscopic phenomena that induce electrodes degradation, and finding substitutes for critical material constituents. Core-level spectroscopies, enabling the investigation of the chemical state and bonding around a target atomic site, are valuable tools for ex situ and operando investigation of materials changes upon cycling. Within the framework of European and national collaborations, we plan to address the ab initio simulation of core-level and valence spectroscopies, with focus on prototypical interfaces and interphases for and beyond Li-based chemistries. We plan to take advantage of machine learning approaches, and combine direct first principles calculations of spectra with surrogate models based on density-related descriptors to obtain a direct end-to-end prediction of spectra from structures.
    Collaborations: EPFL - Ecole Polytechnique Fédérale de Lausanne, COSMO group (M Ceriotti, F Grasselli); University of Rome La Sapienza (MG Betti, C Mariani); CEA Grenoble (Sandrine Lyonnard) and other partners of the Big-Map project (both academic and industrial).
    References:Big-Map project and related forthcoming activities: www.big-map.eu.
  • Title: Exciton dynamics.
    Tutor: Prof. Guido Goldoni
    Abstract: The project will approach fundamental problems in electron-hole pairs - aka excitons - driven by external stationary or time-dependent electric and/or magnetic fields. Driven exciton dynamics is the functioning principle of a new electronic paradigm called excitonics. Unlike in conventional electronic circuits, in excitonic transistors optical signals are converted to excitons–bound electron-hole pairs which can be processed with specific signal processing techniques. When exciton pairs recombine (which can be externally induced), they emit a photon at the output of the circuit. Exciton dynamics can be studied by the exact (but very CPU and memory intensive) numerical solution of the time-dependent two-particle Schrödinger equation, but in certain regimes new self-energy methods have been demonstrated by our group. Such beyond-mean-field methods retain the fundamental internal dynamical process of the exciton but are orders-of-magnitude less numerically intensive and can be exploited in nano-device engineering as well as in extensive fundamental studies.
    In this thesis we will investigate a open problems in excitronics, including 2D materials and/or topological effects which involves numerical development, material modelling, and the study of fundamentals physical processing which determine exciton dynamics.
    Collaborations: A. Bertoni (CNR-NANO, theory).
    References:
    Physical Review B 94 (12), 12541.
    Physical Review B 93 (19), 195310.
    Physical Review B 98 (16), 165407.
  • Title: Radial heterostructures: nano-materials for the next generation nano-opto-electronics.
    Tutor: Prof. Guido Goldoni
    Abstract: Nanowires - long and narrow prismatic nano-crystals, similar to nanoscale needles - are an innovative platform which allow to build an entirely new and vast range of heterostructures, composite epitaxial nanomaterials modulated both along and radially to the nanowire axis. Nanofabrication techniques allow to tailor the electronic properties of nanowires to a high degree, opening to a wide range of application in nano-opto-electronics. At the same time, the electronic system is confined to new topologies, opening to new quantum phenomena and applications in quantum technologies.
    The Ph.D. fellow shall develop and apply state-of-the-art numerical methods to a k.p description of the electronic states to study the electronic states, optical excitations and excitonic instability in different classes of radial heterostructures, with an emphasis on implications for spintronics and quantum technologies. The fellow will acquire a working knowledge in advanced modelling of nano-materials and simulative methods in quantum nano-devices, as well as high performance computational techniques to write software exploiting parallel architectures.
    Collaborations: A. Bertoni (CNR-NANO, theory), F. Rossella (UNIMORE-FIM, experiments), P. Wójcik (Univ. Krakov, theory).
    References:
    Phys Rev B 105, 245303 (2022).
    Phys Rev B 103, 085434 (2022).
    Nano Res. 12, 2842 (2019).
    App Phys Lett 114, 073102 (2019).
  • Title: Theoretical study of nonlinear optical processes at soft x-ray wavelengths as a new powerful approach to the study of surfaces and interfaces for specific technological applications.
    Tutor: Prof. Elena Degoli (Unimore)
    Abstract: This project, through ab-initio calculations, aims to explore and demonstrate the potential of nonlinear optical processes, namely Second-Harmonic Generation (SHG), Linear Electro-Optic Effect (LEO), and Electric-Field Induced Second-Harmonic Generation (EFISH), in the soft x-ray wavelength range for the characterization of surfaces and interfaces. The exploration of these processes has been experimentally limited due to the lack of light sources with sufficient intensity and coherence.
    Recently, significant progress has been made at the FERMI free electron laser (FFEL) in Trieste, where high-intensity and coherent soft x-ray pulses have successfully generated soft x-ray SHG from both surfaces and buried interfaces. In collaboration with our partners at FFEL, as well as Sorbonne Universitè and Ecole Polytechnique in Paris, we will combine experimental data and first-principles calculations to showcase the selective probing capabilities of these techniques for surfaces and interfaces. This project aims to provide a powerful new combined theoretical and experimental tool for surface and interface analysis, applicable to various scientific fields from optoelectronics, photovoltaics to all-solid Li ions batteries. By combining the elemental and chemical specificity of x-ray absorption spectroscopy with the precise interfacial specificity of second-order nonlinear spectroscopies and exploiting the predictive and interpretative capabilities of the theoretical simulations, we could obtain comprehensive information on systems whose structural nature is not otherwise accessible.
    Collaborations: Prof. Eleonora Luppi (Laboratoire de Chimie Theorique, Sorbonne Universitè, Paris, France), Dr. Emiliano Principi at Fermi Free Electron Laser, Trieste, Dr. Valèrie Veniard Laboratoire des Solides Irradiès, CNRS, CEA/DRF/IRAMIS, Ecole Polytechnique de Paris, Palaiseau, France, European Theoretical Spectroscopy Facility, Palaiseau, France.
    References & links:
    Eur. Phys. J. Spec. Top. (2022). https://doi.org/10.1140/epjs/s11734-022-00677-5Phys. Rev. Lett. (2018) https://doi.org/10.1103/PhysRevLett.120.023901Phys. Rev. Lett. (2021) https://doi.org/10.1103/PhysRevLett.127.096801For further details, please contact elena.degoli@unimore.it
  • Title: Theoretical modeling of Coulomb driven non-radiative recombination mechanisms.
    Tutor: Prof. Ivan Marri, Dr. Marco Govoni
    Abstract: Coulomb-driven non-radiative recombination mechanisms, e.g. the Auger recombination (AR) and its counterpart Carrier multiplication (CM), strongly affect excited state dynamics in low dimensional systems. A theoretical modeling of these mechanisms is fundamental to (i) support pump and probe experimental investigations of photo-excited carriers evolution and (ii) to design novel efficient materials for optoelectronic and photovoltaic applications.
    The goal of this project is the development of advanced highly-parallelized tools for the calculation of pure collisional and phonon-assisted AR and CM lifetimes with the inclusion of Many-Body effects. The tools will be applied to modeling AR and CM processes in 2D material and nanocrystals, to investigare effects induced by energy and charge transfer processes in systems of strongly interacting nanostructures and finally to investigate single-fission processes.
    Collaborations: Prof. Olivia Pulci and Prof. Maurizia Palummo, Università degli studi di Roma Tor Vergata.
  • Title: Using experimental data to devise a coarse-grained force field for proteins: A machine learning approach.
    Tutor: Prof. Ciro Cecconi, Dr. Alessandro Mossa, Dr. Giorgia Brancolini
    Abstract: If systems are too large for atomistic simulations, it is often a good idea to resort to coarse-grained models. The goal of this project is to design a novel procedure that takes advantage of machine learning algorithms to create a coarse-grained force field trained on both all-atom simulations and single-molecule optical tweezers experiments. Besides methodological aspects, the focus is on reconstructing the folding/unfolding dynamics of proteins, and its biological implications.
    References & links:
    - P Mehta, et al. Physics Reports 810: 1, doi:10.1016/j.physrep.2019.03.001
    - S Kmiecik, et al. Chem. Rev. 116: 7898, doi:10.1021/acs.chemrev.6b00163
    - P O Heidarsson, C Cecconi (2021), Essays Biochem. 65(1):129-142. doi:10.1042/EBC20200024.
    - G Brancolini, V Tozzini (2019), Curr Opin Coll Int Sci. 41:66-73, https://doi.org/10.1016/j.cocis.2018.12.001
 

Selection 2 themes 2023

  • Title: Green, Innovative and Sustainable Devices for Circular Electronics
    Tutor: Dr. Giuseppe Cantarella.
    Abstract: In our society, the field of electronics is one of the sectors with the greatest environmental impact, due to an increasing amount of waste generation, the use of rare elements and low recycling rate. In this respect, the integration of electronic devices on everyday objects, known as Internet-of-Things (IoT), and the continuous evolution of Silicon-based electronics for faster and high-performance systems, is contributing to a negative impact of modern technologies on the ecosystem. The doctoral project will be oriented toward the realization of innovative electronic devices. Based on the development of sustainable materials, and large-scale and low-cost fabrication methods, a wide range of electronic devices (such as sensors, transistors, circuits, etc..) will be designed, fabricated and characterized. This will involve the use of recycled materials and the absence of pollutants. Such devices will find applications in different areas, such as biomedicine and smart agriculture.
    Collaborations: Luxembourg Institute of Science and Technology (LIST) (Luxembourg); ETH Zurich (Switzerland); Free University of Bozen-Bolzano (Italy).
 

Selection 3 themes 2023

  • Title: HPC materials design for clean energy applications.
    Tutor: Prof. Alice Ruini.
    Abstract: This PhD project deals with the development, combination and application of different computational techniques with the goal of optimizing materials and systems in view of sustainable and performing devices. The planned “Material design” activity relies on multiscale approaches and is empowered by High-Performance Computing and Machine Learning schemes, which will provide overarching electrostatics, optical and charge transport material properties, devices. The final goal is to to guide the choice of suitable materials, by predicting their performance in energy devices, such as new-generation batteries and biodegradable Thin-Film Transistors. This activity will benefit by well‐established collaborations with (inter)national theoretical and experimental groups, in particular within the PNRR initiatives where we are actively involved in (ECOSISTER project, Ecosistema Territoriale di Innovazione dell’Emilia-Romagna) and within the PRIN initiative.
    Main collaborations: Luca Bursi (UNIMORE, FIM). Giovanni Antonio Salvatore (UNIVE), Luisa Petti (UNIBZ), Luca Selmi (UNIMORE, DIEF).
    References:
    For further details, please contact alice.ruini@unimore.it
 

Selection 5 themes 2023

  • Title: Computational Materials Science for Energy Sustainability and Quantum technologies.
    Tutor: Dr. Marco Govoni.
    Abstract: In this program we will develop method and codes to simulate materials at different length and time scales, with quantum phenomena simulated from first principles. Weak and strong electron correlation regimes will be studied using time-dependent density functional theory / many-body perturbation theory, and a quantum embedding theory based on Green’s function theory, respectively. Focus will be given on both the application of the methods as well as to the efficient implementation in open-source software. The student will have the opportunity to advance the state-of-the-art of electronic structure calculations by developing strategies to leverage emerging trends in the high-performance computing landscape, which include exascale and quantum computing. The student will be working in close synergy with the collaborating partners of the Midwest Integrated Center for Computational Materials (MICCoM, https://miccom-center.uchicago.edu/), headquartered at Argonne National Laboratory in the United States. MICCoM is a computational materials science center funded by the U.S. department of energy that develops and disseminates interoperable computational tools - open source software, data, simulation templates, and validation procedures - that enable simulations and predictions of properties of materials for low-power electronics and for quantum technologies.
    Collaborations: : Theory: M. Chan (ANL, USA), J. de Pablo (UChicago, USA), G. Galli (UChicago, USA), F. Gygi (UCDavis, USA), J. Whitmer (U Notre Dame, USA). Experiment: J. Heremans (ANL, USA), J. Xu (ANL, USA). Computational facilities: CINECA, NERSC (USA), ALCF (USA), OLCF (USA), IBM-Quantum.
    References:
    For further details, please contact mgovoni@unimore.it