3 papers · 1 filter
Transition-Metal Chalcogenide Nanowires: A First-Principles Study of Stability, Electronic Structure, and Mechanical Response
Danilo de Araújo Moura, Flavio Bento de Oliveira, Andreia Luisa da Rosa
Subnanometer transition-metal chalcogenide nanowires provide a one-dimensional platform in which electronic functionality and mechanical response can be tuned through chemical comp…
Hydrogen storage in pristine and Janus transition-metal dichalcogenide monolayers: electronic origins, coverage effects, and finite-temperature stability
Flavio Bento de Oliveira, Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional…
Interaction of oxygen with pristine and defective MoS2 monolayers
Murilo Kendjy Onita, Flavio Bento de Oliveira, Andreia Luisa da Rosa
Atom controlled sub-nanometer MoS pores have been recently fabricated. Oxidative environments are of particular interest for MoS applications in electronics, sensing and en…