Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
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2021
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Resumo
We perform first-principles calculations of the electronic and dielectric properties of bismuthene functionalized
with small ligands. Molecular dynamics simulations show that adsorption of these ligands are stable at 300K. We
show by calculating the Z2 topological invariant that all functionalized structures have topological insulating (TI)
behavior with a sizable energy band gap. All functional groups induce an electronic change enough to drastically
modify the structural and electronic structure of bismuthene. Furthermore, our findings indicate that the
dielectric properties exhibit a large anisotropy with the main absorption peak in the visible region.
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Topological insulators, Density-functional theory, GW Method, Dielectric properties, Molecular adsorption
Citação
ROSA, Andréia Luísa da et al. Tuning electronic and optical properties of bismuth monolayers by molecular adsorption. Surface Science, Amsterdam, v. 710, e121849, 2021. DOI: 10.1016/j.susc.2021.121849. Disponível em: https://www.sciencedirect.com/science/article/pii/S0039602821000534. Acesso em: 11 set. 2023.