663 citations · 1.1k across the 9 of their papers we have counts for
9 papers
Raman Characterization of Platinum Diselenide Thin Films
Maria O'Brien, Niall McEvoy, Carlo Motta +12
Platinum diselenide (PtSe2) is a newly discovered 2D material which is of great interest for applications in electronics and catalysis. PtSe2 films were synthesized by thermally-as…
Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
Subhayan Roychoudhury, Carlo Motta, Stefano Sanvito
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conv…
Charge carrier mobility in hybrid halide perovskites
Carlo Motta, Fedwa El Mellouhi, Stefano Sanvito
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann…
Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3
Carlo Motta, Fedwa El Mellouhi, Sabre Kais +3
The hybrid halide perovskite CHNHPbI has enabled solar cells to reach an efficiency of about 18\%, demonstrating a pace for improvements with no precedents in the…
Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles
Guido Fratesi, Carlo Motta, Maria Italo Trioni +2
We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely isonicotini…
Transport properties of armchair graphene nanoribbon junctions between graphene electrodes
C. Motta, D. Sánchez-Portal, M. I. Trioni
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. Firs…
Conductance of a photochromic molecular switch with graphene leads
C. Motta, M. I. Trioni, G. P. Brivio +1
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions o…
Ab initio investigation of the groundstate, electronic, and optical properties of polyyne and cumulene prototypes
Carlo Motta, Marco Cazzaniga, Andrea Bordoni +1
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by…
Effects of axial torsion on sp carbon atomic nanowires
Luca Ravagnan, Nicola Manini, Eugenio Cinquanta +7
Ab-initio calculations within Density Functional Theory combined with experimental Raman spectra on cluster-beam deposited pure carbon films provide a consistent picture of sp-carb…