1. You are here:  
  2. Home
  3. Tempism
  4. Analysis
  5. Climatic Chamber
  6. Research
  7. Tempism
  8. Modelling

2D and layered materials

 

2D and layered materials

 

Emmanuele Cappelluti - emmanuele.cappelluti@ism.cnr.it

Andrea Marini  - andrea.marini@ism.cnr.it

Davide Sangalli - davide.sangalli@ism.cnr.it

Conor Hogan  - conor.hogan@ism.cnr.it

Marco D'Alessandro - marco.dalessandro@ism.cnr.it

 
Ab initio simulations & Minimal modeling (low-energy, tight-binding) of electronic and optical properties of layered materials
 

CASE STUDIES

  • Lui, CH, et al.
    Observation of an electrical tunable band gap in trilayer graphene
    Nat. Phys. 2011, 7, 944
  • Cappelluti, E et al.
    Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS2  
    Phys. Rev. B 2013, 88, 075409
  • A Molina-Sánchez, D Sangalli, K Hummer, A Marini, L Wirtz 
    Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2
    Physical Review B 88 , 045412 (2013)
  • Molina-Sánchez, A.; Palummo, M.; Marini, A. & Wirtz, L.  
    Temperature-dependent excitonic effects in the optical properties of single-layer MoS2  
    Phys. Rev. B, 2016, 93, 155435

 

Surface & interface growth

 

Surface & interface growth

 

Giuseppe Mattioli  - giuseppe.mattioli@ism.cnr.it

Conor Hogan   - conor.hogan@ism.cnr.it

Paola Alippi  - paola.alippi@ism.cnr.it

 
Geometry and stability of surfaces and interfaces via DFT and atomistic thermodynamics:
  • organic films and SAMs
    heterostructures  
  • topological insulators
 

CASE STUDIES

  • C Hogan et al.
    Temperature driven phase transition at the antimonene/Bi2Se3 van der Waals heterostructure
    ACS Nano 13, 10481 (2019)
  • G. Bussetti, C. Hogan, et al.
    Stable Alignment of Tautomers at Room Temperature in Porphyrin 2D Layers
    Adv. Funct. Mater. 24, 958 (2014)
  • G. Mattioli, P. Alippi et al.
    Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation
    Adv. Energy Mater. 2014, 4, 1301694
  • G. Mattioli et al
    Ab Initio Simulations of Interfaces between SAM-Modified Gold Electrodes and n‐Type or p‐Type Organic Semiconductors Based on the Benzothieno-Benzothiophene (BTBT) Architecture
    J. Phys. Chem. C 2020, 124, 3601

 

 

Photonic crystals: unidimensional isotropic/uniaxial lattices

 

Photonic crystals: unidimensional isotropic/uniaxial lattices

Donatella Schiumarini  - donatella.schiumarini@ism.cnr.it

 
Linear optical response (RTA), dispersion curves, exciton_polariton dispersion curves by Maxwell Equation solving in semi_classical framework for isotropic, uniaxial/isotropic lattices and paramagnetic unidimensional condensed systems
 

ESEMPI APPLICATIVI

  • Donatella Schiumarini, Andrea D’Andrea
    Unidirectional propagation in hybrid photonic crystals and clusters
    Eur. Phys. J. B (2019) 92: 92
    https://doi.org/10.1140/epjb/e2019-90710-1
  • D Schiumarini, A D'Andrea and N Tomassini
    Resonant Bragg quantum wells in hybrid photonic crystals: optical properties and applications
    Journal of Optics, Volume 18, Number 3, 2016
    https://doi.org/10.1088/2040-8978/18/3/035101

 

Defects in bulk materials

 

Defects in bulk materials

Paola Alippi  - paola.alippi@ism.cnr.it

Francesco Filippone  - francesco.filippone@ism.cnr.it

Giuseppe Mattioli  - giuseppe.mattioli@ism.cnr.it

 
  • Calculations of properties of defects in semiconductors and insulators:
    • geometries (XANES,EPR,HRTEM),
    • electronic levels (PES), thermal levels (DLTS, Hall),
    • formation/binding/migration energies (equilibrium defect concentration, thermal diffusion coefficients),
    • defect-induced magnetism.
 

CASE STUDIES

  • Ciatto G., et al.
    Evidence of Cobalt-Vacancy Complexes in Zn1-xCoxO Dilute Magnetic Semiconductors
    Phys. Rev. Lett, 2014, 107, 127206
  • Alippi P., Cesaria M., Fiorentini V.
    Impurity-vacancy complexes and ferromagnetism in doped sesquioxides  
    Phys. Rev. B, 2014, 89, 134423
  • Mattioli, G., Alippi, P., Filippone, F. et al.
    Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs
    J. Phys. Chem. C 2010, 114, 21694
  • Alippi P., Ruggerone P., Colombo L.
    Neutral boron-interstitial clusters in crystalline silicon
    Phys. Rev. B, 2004, 69, 125205

 

Amorphous (hydr)oxides

 

Amorphous (hydr)oxides

Giuseppe Mattioli  - giuseppe.mattioli@ism.cnr.it

 
  • Structure of amorphous (hydr)oxides: fine comparison between X-ray spectroscopy measurements and DFT-based calculations.
  • CSurface chemistry of amorphous (hydr)oxides: calculation of redox potentials & overpotentials along reaction paths (water oxidation, CO2 reduction, …).2,…)
 

CASE STUDIES

  • Mattioli et al.
    Reaction Pathways for Oxygen Evolution Promoted by Cobalt
    Catalyst. J. Am. Chem. Soc. 2013, 135, 15353
  • Mattioli et al.
    Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations
    Combined with X‐ray Spectroscopy. J. Am. Chem. Soc. 2015, 137, 10254
  • Mattioli et al.
    Fe-Doped Ni-(hydr)oxo Catalysts (Fe:NiCat) For Alkaline Water Oxidation. 2020
    in preparation

 
  English (UK)

Main Menu (en-GB)

We use cookies essential for the functioning of the site. You can decide for yourself whether or not to allow cookies. Please note that if you refuse them, you may not be able to use all of the site's features.
Ok Decline
More information