7 papers
Engineering Excitons through Polymorphism and Dimensional Confinement in Low-Dimensional Tellurium
Gabriel Elyas Gama Araujo, Alexandre Cavalheiro Dias, Andreia Luisa da Rosa
The interplay between dimensionality, band-edge electronic structure, and electron-hole interactions governs the optical response of low-dimensional tellurium, yet the microscopic…
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…
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…
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…
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…
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…