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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

 
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