Our research activity involves the theoretical simulation of the structural, electronic, optical and transport properties of materials, surfaces, interfaces and nanostructures.

Theoretical frameworks

  • ab-initio density functional theory (DFT)
  • maximally localized Wannier functions (MLWFs) calculation
  • semi-empirical tight binding (TB)
  • effective-mass approximation and other effective models

Research tools

  • Quantum ESPRESSO: an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials
  • Wannier90: a computer package for the computations of the maximally localized Wannier functions
  • NWChem: a computer package for computing the properties of molecular and periodic systems
  • Yambo: a computer package for many-body calculations in solid state and molecular physics

Main research topics

Spin-polarized quantum conductance of randomly hydrogenated zigzag graphene nanoribbons

Electronic and transport properties of graphene

Methods: DFT - MLWFs
Short description: we study the electronic and transport properties of graphene, graphene nanoribbons and carbon nanotubes from first principles. Special attention is given to the effect of the presence of defects and of (edge or bulk) functionalization.


A view of the (4-dimethylaminopyridyl) bis(acetylacetato)zinc(II) organic crystal

Organic and hybrid organic-inorganic materials

Methods: DFT - GW
Short description: Structural, electronic and optical properties of hybrid organic-inorganic perovskitic materials with chemical formula ABX3 (A = monovalent cation at the centre of the unit cell, B = Sn, Pb and X = Cl, Br, I). Piezoelectricity in organic crystals, using the modern theory of polarization.


A model of a TiO2 (anatase)-SrTiO3 interface

Metal oxide surfaces and nanostructures

Methods: DFT
Short description: we study the structural, electronic and optical properties of: TiO2, SnO2 and ZnO surfaces; TiO2 nanowires and nanocrystals, for sensor applications, photocatalysis, new generation solar cells. Among the results, we cite: the role played by the size and surface passivation in TiO2 nanostructures; the theoretical assessment of the TiO2 (110) surface reconstruction; the explanation of the photoluminescence spectra of SnO2 nanobelts.


Organic coverage of the silicon (100) surface

Organic adsorbates on semiconductor/metallic surfaces

Methods: DFT
Short description: We have studied the covalent modification of the silicon (100) surface from first principles. Ethylene, cyclopenthene and a class of its derivatives have been chosen as test cases to correlate the surface structural and electronic properties changes to the properties of the adsorbate. The results show the possibility of surface properties (e.g. work function) engineering through a suitable choice of the adsorbate. Currently, we are extending our study to metal/organic interfaces.


The Si293H172 silicon nanocrystal

Semiconductor nanocrystals

Methods: DFT, Tight Binding, Thomas Fermi
Short description: The structural and the optical properties of silicon nanocrystals are investigated with both the DFT and the tight binding methods. Doping and codoping together with the screening of the impurity potentials are studied with both DFT and Thomas Fermi.


Scientific collaborations

  • University of Modena and Reggio Emilia, Department of Physical Sciences, Prof. Stefano Ossicini
    • Electronic and structural properties of doped silicon nanocrystals
    • TiO2 surfaces and nanostructures: functionalization, shape and size dependent properties
  • Massachusetts Institute of Technology, Department of Materials Science and Engineering, Prof. Nicola Marzari
    • Electronic and transport properties of pure and defected graphene nanoribbons
  • University of Napoli "Federico II", Organic Chemistry Department, Prof. Vincenzo Barone, Prof. M. Causà
    • Organic functionalization of silicon surfaces
    • Semiconductor oxide surfaces
  • University of Newcastle upon Tyne, Department of Physics, Prof. Patrick Briddon
    • Fullerene adsorption on silicon surfaces

News & highlights

Laurea specialistica in Fisica
Corso di "Fisica dello Stato Solido II"
a.a. 2018-19

Informazioni >>>>

2017-12-12: Publication and Curriculum Vitae pages updated

December, 2017: National scientific qualification for academic Associate and Full professor positions in Theoretical Condensed Matter Physics earned

Size-dependent structural and electronic properties of Bi(111) ultrathin nanofilms from first principles
G. Cantele and D. Ninno, Phys. Rev. Materials 1, 014002 (2017)

Introduction to Solid State Physics and Crystalline Nanostructures
Giuseppe. Iadonisi, Giovanni Cantele, Maria Luisa Chiofalo
Springer (2014), UNITEXT for Physics series

PhD course "An introduction to the physics of nanostructures" - 2014

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Electronic properties and Schottky barriers at ZnO–metal interfaces from first principles
N.R. D'Amico et al, J. Phys.: Condens. Matt. 27, 015006 (2015)

First principles calculations of the band offset at SrTiO3−TiO2 interfaces
N.R. D'Amico et al, Appl. Phys. Lett. 101, 141606 (2012)

First-Principles Calculations of Clean and Defected ZnO Surfaces
N.R. D'Amico et al, J. Phys. Chem. C 116, 21391 (2012)

Graphene nanoribbon electrical decoupling from metallic substrates
I. Borriello et al, Nanoscale 5, 291 (2013)

Corso di Fisica dei Materiali
A.A. 2010-2011

Prossima data di esame: martedì 03.04.2012
ore 10:30


Corso di Fisica dei Materiali
A.A. 2009-2010

Prossima data di esame: mercoledì 26.10.2011
ore 14:30