162 citations · 597 across the 16 of their papers we have counts for
9 papers · 1 filter
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…
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…
Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
Max Pinheiro, Marilia J. Caldas, Patrick Rinke +2
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and…
Designing all-graphene nanojunctions by covalent functionalization
Caterina Cocchi, Alice Ruini, Deborah Prezzi +2
We investigated theoretically the effect of covalent edge functionalization, with organic functional groups, on the electronic properties of graphene nanostructures and nano-juncti…