Electronic and optical and topological properties of defects in bismuthene

TL;DR

This study uses advanced computational methods to analyze how vacancy defects in bismuthene affect its electronic, optical, and topological properties, revealing potential for sensor applications.

Contribution

It combines density-functional theory, Bethe-Salpeter equation, and Wannier functions to explore defect effects, a novel integrated approach for bismuthene.

Findings

Properties depend on pore shape and size.

Pores are thermally stable at room temperature.

Pores can detect small gas molecules.

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.