40 citations · 78 across the 6 of their papers we have counts for
6 papers
Screened hydrogen model of excitons in semiconducting nanoribbons
Cesar E. P. Villegas, Alexandre R. Rocha
The optical response of quasi-one-dimensional systems is often dominated by tightly bound excitons, that significantly influence their basic electronic properties. Despite their im…
Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells
Cesar E. P. Villegas, Pedro B. Mendonça, Alexandre Rocha
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the s…
Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes +4
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stabilit…
A study of TiO Magnéli phases using Density Functional Theory
A. C. M. Padilha, J. M. Osório-Guillen, A. R. Rocha +1
Defects in the rutile TiO structures have been extensively studied, but the intrinsic defects of the oxygen deficient TiO phases have not been given the same…
A microscopic model for hydrated biological tissues
E. T. Sato, A. R. Rocha, L. F. C. S. Carvalho +2
The present work presents a density-functional microscopic model of soft biological tissue. The model was based on a prototype molecular structure from experimentally resolved coll…
Mimicking Nanoribbon Behavior Using a Graphene Layer on SiC
Matheus P. Lima, A. R. Rocha, Antônio J. R. da Silva +1
We propose a natural way to create quantum-confined regions in graphene in a system that allows large-scale device integration. We show, using first-principles calculations, that a…