• Title: Assessment of new measurement paradigms in electron microscopy.
  • Tutor: Prof. Stefano Frabboni, Dott. V. Grillo (CNR-S3)
    Abstract: This research proposal leverages the newly-acquired capacity to structure electron beams and to measure free-electron orbital angular momentum in the transmission electron microscope [1]. It involves tuning the electron probe according to the property of interest in the sample and performing post-interaction analysis over the most appropriate basis of quantum states. Applications: magnetism at the nanoscale, protein complexes recognition, plasmonic nanostructures.
    The candidate (with experimental and/or computational skills) will be part of the international research team of the Q-Sort project (FET open-01-2016-2017.1, 42 months, started October 2017.
    External fellowship: available.

  • Title: Hybrid spin-photon quantum circuits in bottom-up grown semiconductor nanowires.
  • Tutor: Prof. M. Affronte, Dott. A. Ghirri
    Abstract: On of the objective of quantum technologies is the coherent manipulation of single spins in quantum dots by means of microwave photons. This proposal aims at the realization of hybrid circuits where quantum dots implemented in bottom-up grown semiconductor nanowires are integrated in a superconducting microwave resonator. The experimental activity, which will be carried out in collaboration with CNR-NANO NEST Pisa and Karlsruhe Institute of Technology and L. Néel Inst in Grenoble, will be targeted at spectroscopic studies of the hybrid spin-photon system and at reaching the strong coupling regime.

  • Title: Coupling electromechanical resonators to microwave photons in a superconducting cavity.
  • Tutor: Prof. M. Affronte, Dott. A. Ghirri
    Abstract: Micro- and nano-scale electromechanics is currently one of the most promising fields for the introduction of quantum mechanical effects on mesoscale systems. The main goal of this proposal is to build hybrid quantum devices where electromechanical resonators, in particular silicon nitride membranes and suspended nanowires, are coupled to microwave photons in a YBCO/sapphire superconducting cavity. The experimental activity will be carried out in collaboration with CNR-NANO NEST Pisa.

  • Title: Design and control of transparent conductive oxide for active plasmonics (EXP).
  • Tutor: Prof. Sergio D’Addato
    co-Tutor: Dott. Alessandro di Bona, Dott.ssa Stefania Benedetti
    Abstract: The proposed activity aims at the development of electrically-controlled active plasmonic systems in the VIS-IR spectral region, based on the integration of transparent conducting oxide (TCO) architectures with metal nanoparticles, making them uniquely appealing for solar cells, optical sensing, etc. TCO are obtained by doping oxides like ZnO or TiO2 , leading to a metal-like behavior at low carrier densities. This allows to extend their plasmonic response far into the infrared. The work will pursue its scope either through a careful control of doping, defect chemistry and morphology, and by active electrical gating, in strict collaboration with Italian and international partners and large scale facilities (CNR-ISM, ELETTRA, NFFA).

  • Title: Growth and functional properties of physically synthesized metal/ metal oxides core-shell nanoparticles.
  • Proposer/tutor: Prof. Sergio D’Addato
    co-Tutor: Dott.ssa Paola Luches
    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. We propose a PhD thesis devoted to the investigation of metal and core-shell oxide-metal nanoparticles physically synthesized with a gas aggregation source which is able to produce and mass-select clusters. 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 Reflectivity. Part of the experimental activity will be also carried out in external facilities like synchrotrons (XAFS, PEEM and XMCD experiments), in collaboration with other groups.

  • Title: Nano mechanics at surfaces and interfaces (EXP).
  • Tutor: Prof. Sergio Valeri
    co-Tutor: Dott. Guido Paolicelli, Dott. 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 both nanoscale problems (as an example the behavior of atomic thick solid lubricant coating based on graphene an others 2D lamellar structures) or micro scale systems (as an example the role of crystalline grains, dislocations, roughness and artificial surface nanostructures).
    Experiments are based on several state of the art techniques, including scanning probe friction force microscopy and micro tribometers for tribological analysis (respectively at the nano and micro scale), as well as electron microscopies and spectroscopies for structural and chemical investigation. Nano- micro fabrication processes are used for the structure production.

  • Title: Charge excitations in metal/oxide nanostructures.
  • Tutor: Dott.ssa Paola Luches, Prof. Sergio D’Addato
    Abstract: The proposed work aims at the study of charge excitations in plasmonic-metal nanoparticles combined with reducible oxides. The goal is to obtain materials with increased light harvesting efficiency and with an optimized concentration of long-living excited states, which can provide charge to the environment. This aim will be achieved by addressing the time-dependent decay of excited states in systems with different composition and architecture. The work will be carried out in the framework of a PRIN project, in collaboration with the University of Bologna and with partners at large scale facilities hosting ultra-fast techniques, like ESRF, FERMI@ELETTRA, and CNR-ISM.

  • Title: Single-atoms at oxides for chemistry and magnetism.
  • Tutor: Dott.ssa Paola Luches
    Abstract: Single metal atoms represent a hot scientific topic as new stable catalysts with enhanced selectivity and specific activity, and as ultra-high density magnetic memories. The proposed work aims at the stabilization and at the study of the functionalities of single atoms combined with ultrathin oxide films. The activity includes the growth, the use of surface science techniques (e.g. STM, XPS, UPS) and of synchrotron radiation based spectroscopies (e.g. XANES; EXAFS, XMCD). The work will be carried out in a framework of national and international collaborations.

  • Title: Studying protein folding and misfolding at single molecule level using optical tweezers.
  • Tutor: Prof. Ciro Cecconi
    Abstract: Using optical tweezers and a well-established protocol, we propose to: characterize folding and misfolding trajectories of individual proteins and shed light on the molecular rearrangements leading to native and misfolded conformations characterize the kinetics and thermodynamics of the folding and misfolding events to ultimately reconstruct the energy landscape underlying these reactions study the effect of different environmental conditions on the misfolding probability and energy landscape of different proteins study at single molecule level the modes of action of different molecular chaperones.

  • Title: Studying protein folding and misfolding at single molecule level using optical tweezers.
  • Tutor: Prof. Ciro Cecconi
    Abstract: Using optical tweezers and a well-established protocol, we propose to: characterize folding and misfolding trajectories of individual proteins and shed light on the molecular rearrangements leading to native and misfolded conformations characterize the kinetics and thermodynamics of the folding and misfolding events to ultimately reconstruct the energy landscape underlying these reactions study the effect of different environmental conditions on the misfolding probability and energy landscape of different proteins study at single molecule level the modes of action of different molecular chaperones.

  • Title: On-surface synthesis of novel graphene-based nanostructures.
  • Tutor: Prof.ssa Valentina De Renzi
    Abstract: On-surface synthesis represents a promising approach to achieve atomically precise 2D nanostructures1, as in particular graphene nanoribbons (GNR)2. In the proposed work, the idea of exploiting different moieties, as building blocks for more complex self-assembled structures will be pursued, in view of possible applications in optoelectronics and spintronics3,4. These systems will be grown on metal surfaces and investigated by means of XPS, ARUPS, HREELS, LEED, STM and by synchrotron radiation based techniques. Their transfer to other substrates, aiming at possible applications, will be also considered.
    Collaborations: A. Narita and K. Muellen, Istitut for polymer science MPG Mainz; A. Ruini, D. Prezzi, FIM Department & S3- CNR-Nano T. Cafolla, University of Dublin M. Tommasini, Politecnico Milano.

  • Title: Hybrid organic-inorganic Perovskite solar cells: a challenge for green economy.
  • Tutor: Prof.ssa Valentina De Renzi
    Abstract: Research interest in thin-film photovoltaic devices based on hybrid organic-inorganic perovskites (PSC) has been blooming in the last years, leading to an impressively steep increase in their efficiency (from less than 10% to more than 20% in 5 years)1. The main problems these novel devices still have to face are long-term stability and Pb-induced toxicity. Recently, phase-stability has been improved introducing triple-cation mixed-halide perovskites2. The proposed thesis work aims at characterizing the properties of these novel cells, investigating in particular the microscopic mechanisms that determine the deterioration of cell performances by means of SEM, XRD, XPS and optical characterizations. Moreover, optically enhancement of light absorption3,4 by means of plasmonic nanoparticles (NPs) will be also addressed. The research will be carried out in strict collaboration with the Center for Hybrid Organic Solar Cell (CHOSE) in Roma.
    Collaborations: A. Di Carlo, A. Agresti, S. Pescetelli), CHOSE, Roma S. D’Addato, Unimore.

  • Title: Plasmonics in metal/metal oxides core-shell nanoparticles.
  • Tutor: Prof.ssa Rita Magri
    Abstract: Plasmonics at the nanoscale is a very interesting new area of exploration with a number of important applications in many areas, from biosensing to clean energy production. The thesis will tackle with the design of nanoparticle structures in order to optimize their plasmonic response. The idea is to engineer the surface plasmon resonances by varying the geometry and the composition of metal nanoparticles enclosed by a reducible oxide cavity shell. Since the plasmon resonances depend on the details of the nanostructure, this opens up numerous ways to control and manipulate light at nanoscale dimensions. Both classical modeling and ab-initio methods will be employed. The work will be performed in strict contact with the experimental group at the University of Modena and Reggio Emilia and CNR-Nano growing and characterizing the nanoparticles.

  • Title: Study of the effects of multi-doping on the linear and nonlinear optical properties of silicon nanostructures.
  • Tutor: Dott.ssa Elena Degoli e Prof. Stefano Ossicini
    Abstract: The project concerns the study of the linear and nonlinear optical properties of silicon nanocrystals and of their modifications due to the presence of dopants, such as boron and phosphorus, in increasing quantities. The effects of doping will be studied in nanocrystals of different sizes both in vacuum and in silicon oxide matrix. The realization of the project involves both the development of the theoretical method to study the optical properties in nanostructures and the simulation of systems that present applications in fields ranging from photonics, to photovoltaics and medicine.
    External fellowship: possible, from the Italian-French Program.

  • Title: Quantum walks on planar lattice graphs.
  • Tutor: Dott. Paolo Bordone
    Abstract: Quantum walks is a solid field of research of quantum information theory. We propose to study many-particle QWs on planar lattice graphs in presence of magnetic field. The main aim is to study the interaction between particles and the effects of particle statistics on the walker probability density, both via analytical and computational methods. The project can be further developed by exploiting transport properties in this kind of systems.

  • Title: Self-interaction in many-body perturbation theory: a diagrammatic approach.
  • Tutor: Prof.ssa Elisa Molinari (UniMoRe)
    co-Tutor: Dott. Andrea Ferretti (CnrNano), Dott. Daniele Varsano (CnrNano)
    Abstract: The concepts of self-interaction error and total energy piece-wise linearity have been linked together and recently extensively used as a way to develop and characterize exchange-correlation approximations in density functional theory.
    In this thesis we propose to follow the same route and to apply piece-wise-linearity concepts to electronic structure methods such as those arising from many-body perturbation theory (MBPT) (e.g. the GW, second-Bohr approximations, SOSEX, etc). The SOSEX methos (second-order screened exchange) has been demonstrated to be very accurate and is particularly appealing as a candidate to shift the state-of-the-art in MBPT. The thesis work is expected to be both theoretical (development of approximations to make the MBPT approaches considered treatable) and computational (numerical implementation of the developed methods), with the latter aspect very central in the research activity of the candidate.

  • Title: Molecular Quantum Spintronics.
  • Tutor: Dott. A. Soncini (, Prof. M. Affronte
    Abstract: we propose to study quantum effects in single-molecule spintronic devices as depicted at: The thesis work can be either theoretical, under the supervision of Dr. Soncini at Univ. of Melbourne (AUS), or experimental comprising fabrication and low temperature characterization of molecular devices in collaboration with CNR Nano (Dr. A. Candini), Inst. L. Néel (Grenoble, F), Karlsruhe (D).

  • Title: Materials to reduce friction by atomistic simulations.
  • Tutor: Dott.ssa M. Clelia Righi
    Abstract: The technologies nowadays available to reduce friction are based on materials, such as solid/liquid lubricants and hard coatings. Here the project is to apply ab initio and classical molecular dynamics to study the physical/chemical processes that rule the functionality of lubricant materials, particularly those used in automotive applications. A fundamental understanding of the effects of mechanical forces on reaction kinetics is a further scope of the project. The activity will involve collaboration with the industries Total S.A. and Toyota R&D Labs.
    External fellowship: possible.

  • Title: First-principle simulation of photoemission and absorption spectroscopy in experimental condition.
  • Tutor: Prof.ssa Elisa Molinari (UniMoRe)
    co-Tutor: Dott. Daniele Varsano (CnrNano), Dott. Andrea Ferretti (CnrNano)
    Abstract: Photoemission and absorption spectroscopy are ubiquitous experimental tools to investigate the electronic and optical properties of matter. Accurate theoretical calculations based on first principle are needed to provide interpretation of these experiments and Many Body Perturbation Theory (MBPT) is nowadays a very powerful theoretical framework that allows to takes into account electronic correlation and electron-hole interaction.However, due to the computational difficulties to treat a very large number of atoms, usually calculations are performed on isolated systems, ie discarding environment effects (solvent, substrate) which can have a large impact on the final measure. The PhD project consists in developing and applying a theoretical framework permitting to take into account in an effective way the influence of environmental effects in photoemission and absorption spectra in order to make possible direct comparison with experiments. Collaborations with experimental groups are envisaged.

  • Title: Excitonic insulator in low-dimensional systems.
  • Tutor: Dott. Massimo Rontani, Dott. Daniele Varsano (Cnr-Nano), Prof.ssa Elisa Molinari (UniMoRe)
    Abstract: The long-sought ‘excitonic’ insulator---the many-body state that fascinatingly originates from the Bose-Einstein condensation of excitons at thermodynamic equilibrium---has been elusive so far. Very recently, novel low-dimensional systems, like carbon nanotubes and transition metal dichalcogenides, seem to renew the promise of the excitonic insulator as they combine long-range interactions and giant excitonic effects. Building on breakthrough results of our group [D. Varsano et al., Nature Communications 8, 1461 (2017)], this project aims to develop a unified theory of low-d excitonic insulators by combining a self-consistent Hartree-Fock method, within the effective mass approximation, with state-of-the-art many body first-principles calculations (DFT, GW, BSE). Strong interactions with collaborating international experimental groups are expected.

  • Title: Molecular Motors at Surfaces: Insight & Design from Simulations.
  • Tutor: Prof.ssa Elisa Molinari, Dott.ssa Deborah Prezzi
    Abstract: Molecular motors, which are able to convert electrical, optical, or chemical energy into controlled motion, are active in biological matter and hold great promise for molecular nanotechnology. Artificial machines are well established in solution, but very little has been done up to now on surfaces, a step that is of outermost importance for future applications.
    In collaboration with world-renowned experimental groups [1,2] within a new research project, the thesis will investigate the surface-molecule interaction and dynamics by means of first-principles simulations, in order to understand molecular adsorption geometries and electronic structure, as well as the fundamentals of molecular translation at surfaces under different stimuli.

  • Title: First-principle simulation of high harmonic generation orbital tomography.
  • Tutor: Prof.ssa Elisa Molinari (Unimore)
    co-Tutor: Dott. Massimo Rontani (CnrNano), Dott. Daniele Varsano (CnrNano)
    External Collaborations: Prof. Stefano Corni (Universita di Padova)
    Abstract: High Harmonic Generation (HHG), a strongly non-linear optical process, has been experimentally investigated as a tool to disclose the undisputed signature of the quantum nature of electrons in molecules, i.e., the molecular orbitals. Many-body effects, beyond the independent particle picture, are also contained in the experimental results. However, the interpretation of the HHG experiments and the reconstruction of the orbitals is currently hampered by several assumptions. First principle simulations are needed to overcome them. The PhD project consists in developing and applying the necessary first-principle approaches to model the HHG experiments and provide improved techniques to extract the orbital shapes. It involves national and international collaboration with experimental and theoretical groups.
    Financial support: No additional scholarship available.

  • Title: Excited states dynamics in natural and artificial light-harvesting systems.
  • Tutor: Dott. Carlo Andrea Rozzi, Dott. Stefano Pittalis
    Abstract: Simulation of coupled electronic and nuclear dynamics in photovoltaic blends and light harvesting complexes will be performed in order to rationalize the role of long-lived coherences reported experimentally in the processes involving elecronic energy transfer. The relation between the atomic-scale structure and the energy and nature of the excited states of relevance for photo-induced charge transfer will be investigated. The inter- and intra-molecular ultrafast charge flow will be tracked by performing real-space, real-time simulations of the electron dynamics by means of Time-Dependent Density Functional Theory (TDDFT), coupled to non-adiabatic nuclear dynamics on the Ehrenfest path. The vibrational degrees of freedom which can enhance exciton delocalization and charge separation on the ultrafast time scale will be identified. Experimental collaborations will provide novel detailed benchmarks on relevant systems. For simple model systems, benchmarks generated computationally either by accurate non-equlibrium wave-function or green’s function based methodologies can be also considered.

  • Title: A worldline path integral approach to the computation of effective actions of strongly interacting fermionic models and their associated phase structure.
  • Tutor: Prof. Olindo Corradini and Prof.ssa Alice Ruini
    Abstract: The pattern of chiral symmetry (breaking) of strongly interacting fermionic field theories is of paramount importance in various areas of Physics, such as Condensed Matter Physics, where it is helpful to describe the phase structure of carbon-based materials. In particular, chiral condensate effective actions can be efficiently represented in terms of particle path integrals, where the interplay of temperature, boundary effects, curvature and chemical potential can be studied both analytically, and numerically, via Monte Carlo techniques.

  • Title: Advanced material for synaptic electronics and neuromorphic computing.
  • Tutor: Dott. Arrigo Calzolari
    Abstract: Inspired from the power efficiency of human brain, synaptic electronics and neuromorphic computing recently emerged as top candidates to reduce power consumption of big data analysis and perform robust and fault-tolerant computation. The development of new electronics requires the engineering of emerging nanodevices (e.g. 3D integrated memories, selectors) and the characterization of the constituent materials (e.g. ovonic threshold materials, phase change materials, ferroelectric metal oxides) at device level, including the effect of defects, impurities, and boundaries that – e.g. for synaptic electronics - play a crucial role in the definition of the material itself. Quantum mechanical modelling can efficiently contribute to this process. This theoretical thesis deals both with the application of state-of-the-art packages for DFT material simulations and with the development of original solutions for the analysis of the electronic structure and energetics of disordered systems. This project will also benefit from the direct collaboration with European experimental groups.

  • Title: Plasmonics in stacked 2D materials for nanophotonics and metamaterials.
  • Tutor: Dott. Arrigo Calzolari
    Abstract: By using complementary first principles and effective medium techniques this thesis will investigate the combined effect of spin-orbit coupling, electron-electron correlation and van der Waals interactions on the optical and plasmonic properties of stacked 2D materials. This class of materials exhibits a highly spatial anisotropy of the optical properties, which derives from the not-trivial interband and intraband transition pattern at reduced dimensionality. This may characterize stacked 2D systems as natural hyperbolic metamaterials, that exhibit a unique variety of plasmonic excitations (namely surface plasmons, Dirac plasmons, and Dyakonov plasmons) that covers the wide range of frequencies from THz to UV-vis and that makes them suited for optoelectronic devices (e.g. hyperbolic waveguides, superlences) working in the sub-wavelength regime. This work will be done in collaboration with experimental and theoretical groups in Europe and US.

  • Title: Time-dependent dynamics of correlated carriers for quantum computing.
  • Tutor: Prof. Guido Goldoni, Dott. Paolo Bordone, Dott. Andrea Bertoni
    Abstract: The correlated dynamics of few interacting quantum particles leads to renormalized scattering coefficients and quantum entanglement. The proposed activity will approach the very fundamental problem to simulate the time-dependent dynamics of two or few Coulomb-interacting particles by (i) the exact numerical solution of the time-dependent few-particle Schrödinger equation (in principle always possible, but requiring the use of massively parallel computers and limited to few degrees of freedom, e.g. 1D systems), and (ii) the development, validation and application of new self-energy methods. Such beyond-mean-field methods retain the fundamental dynamical process of the quantum complex (say and electron-hole pair) but are orders-of-magnitude less CPU-intensive and can be exploited in nano-device engineering as well as in extensive fundamental studies. The developed methods will be applied to simulate semiconductor quantum nano-devices where information is processed either i) by spatially indirect excitons or ii) by hot electrons propagating in quantum Hall edge channels. We particularly intend to assess the potentiality of such systems as platforms for quantum computing devices. The present theoretical-computational simulative activity will be carried in collaboration with experimental partners. Working in this very innovative, world-connected field of research, the PhD fellow will acquire a working knowledge in advanced modelling of nano-materials, basics of quantum science for next-generation information technologies, and the latest high performance computational techniques required to write software exploiting massively parallel architectures.
    References: Phys. Rev. B 93, 195310 (2016); Phys. Rev. B 94, 125418 (2016); Phys. Rev. B 97, 205419 (2018).

  • Title: Core-shell nanowires: nano-materials for the next generation nano-opto-electronics.
  • Tutor: Prof. Guido Goldoni, Dott. Andrea Bertoni
    Abstract: Core-shell nanowires are innovative nano-materials, similar to long nano-needles where material modulations, both along and radially to the axis, allow to tailor their electronic properties 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, which also opens to new quantum phenomena. This thesis will focus on the fundamentals of the electronic states of these nano-materials, with an emphasis on their spin and thermo-electric properties, specifically addressing ongoing experimental activities. The activity is of a theoretical/computational character. The candidate will acquire a working knowledge in advanced modelling of nano-materials and simulative methods in quantum nano-devices, as well as latest high performance computational techniques required to write software exploiting massively parallel architectures.
    References: Nano Lett. 13, 6189 (2013); Nano Lett. 14, 2807-2814 (2014) ;Nanotechnology 27, 195201 (2016)

  • Title: Quantum effects on electric current in new-generation memory devices through the Pauli Master Equation.
  • Tutor: Prof.ssa Rossella Brunetti, Prof. Carlo Jacoboni (Emeritus Professor, University of Modena and Reggio Emilia)
    Abstract: The work will focus on a theoretical quantum approach to electric transport in low-dimensional amorphous chalcogenide materials based on the solution of the Pauli Master equation suitably formulated as to include the transport key features evidenced in large samples. The set of matrix equations thus obtained will be solved by means of computational techniques. The subject is very relevant for technological purposes since chalcogenide materials are already used to produce arrays of innovative memory elements.
    Miniaturization is a key issue and a priority, provided that some peculiar electrical properties are mantained.

  • Title: Effect of band dispersion on the conduction properties of chalcogenide amorphous materials.
  • Tutor: Prof.ssa Rossella Brunetti, Prof. Massimo Rudan (University of Bologna)
    Abstract: Conduction properties of chalcogenide materials are nowadays focus of intense theoretical and experimental research in view of their application to nanoelectronics. The existence of two high and low conduction states and the possibility of electrically switch the material between them is interpreted by means of a transport model based on the coexistence of localised and band states for carriers in the material. The simulative models developed by the research group so far need to be extended to include band dispersion in order to be predictive and reliable for high-field transport. The proposed work will thus be focused on this goal. The research is performed in collaboration with experimentalists from the CNR and with the ARCES group of the University of Bologna.

  • Title: Simulation of a nanometer chalcogenide layer with graphene contacts in view of its application as selector for memory devices.
  • Tutor: Prof.ssa Rossella Brunetti, Dott.ssa Rita Rizzoli (CNR, Bologna)
    Abstract: Chalcogenide materials are good candidates for the realization of nanometer selectors, i.e., devices or structures which can control the electrical bias of another device, usually a memory element of a large array. Innovative structures designed to this purpose exploit the special properties of 2D graphene sheets used as electrical contacts in order to reduce the overall power consumption and to approach large 3D stacking configurations. The simulative models developed by the research group so far need to be extended to include the effect of graphene contacts on the high-field transport properties of amorphous chalcogenides. The proposed work will thus be focused on this goal.
    The research is performed in collaboration with experimentalists from the CNR and with the ARCES group of the University of Bologna.