Electronic and optical and topological properties of defects in bismuthene
Materials Science
2025-05-20 v1
Abstract
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 investigate the electronic, optical and topological properties of two-dimensional bismuth (bismuthene) containing vacancy defects. We demonstrate that these properties depends on the shape and size of the nanopores. Furthermore, \textit{ab initio} molecular dynamics (AIMD) simulations shows that all pores are thermally stable at room temperature. Finally, adsorption of gas phase small molecules indicates that these pores can serve as sensors, opening the path for further applications in gas separation and sensing.
Keywords
Cite
@article{arxiv.2505.13107,
title = {Electronic and optical and topological properties of defects in bismuthene},
author = {Gabriel Elyas Gama Araujo and Andreia Luisa da Rosa and Alexandre Cavalheiro Dias and Thomas Frauenheim},
journal= {arXiv preprint arXiv:2505.13107},
year = {2025}
}