6 papers
Chemical Control of Electronic Structure and Topology in Tellurium-Encapsulated Silicene
Gabriel Elyas Gama Araujo, Andre Luis de Oliveira Batista, Willian Oliveira Santos +3
We investigate chemical control of the electronic, optical, and topological properties of two-dimensional \ce{Si2X2Te2} (\ce{X} = \ce{B}, \ce{Al}, \ce{Ga}, and \ce{In}) monolayers…
First-principles calculation of electronic and topological properties of low-dimensional tellurium
Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, incl…
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…
Flat bands in ultra-wide gap two-dimensional germanium dioxide
Rafael Franco Ribeiro Reis, Gabriel Elyas Gama Araujo, Danilo Kuritza +3
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF…
Electronic and optical and topological properties of defects in bismuthene
Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa, Alexandre Cavalheiro Dias +1
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to inve…
Electronic and optical properties of two-dimensional flat band triphosphides
Gabriel Elyas Gama Araujo, Lucca Moraes Gomes, Dominike Pacine de Andrade Deus +2
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bet…