162 citations · 597 across the 16 of their papers we have counts for
17 papers
Quenching of low-energy optical absorption in bilayer CN polytypes
Matteo Zanfrognini, Miki Bonacci, Fulvio Paleari +5
In this work we provide a first principles description of the electronic and optical properties of bilayers CN, with different stacking motifs AB, AB and AA. Starting fro…
Excitonic effects in graphene-like CN
Miki Bonacci, Matteo Zanfrognini, Elisa Molinari +4
Monolayer CN is an emerging two-dimensional indirect band gap semiconductor with interesting mechanical, thermal, and electronic properties. In this work we present a descripti…
Auxetic properties of a newly proposed -graphyne-like material
Ricardo Paupitz, Tales J. da Silva, Marilia J. Caldas +2
In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a -graphyne structure, here named . Graphynes are 2D carbon allotro…
Electronic and optical properties of doped TiO2 by many-body perturbation theory
Michael O. Atambo, Daniele Varsano, Andrea Ferretti +4
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO, hence an accurate theoretical description of the ele…
P3HT-Fullerene Blends: a Classical Molecular Dynamics Simulation
Rodrigo Ramos, Marília J. Caldas
Blends of polymer and C-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active…
Vacancy in graphene: insight on magnetic properties from theoretical modeling
A. M. Valencia, M. J. Caldas
Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fe…