Electronic, optical and charge transfer properties of topologically protected states in hybrid bismuthene layers

TL;DR

This study uses first-principles calculations to explore the electronic, optical, and charge transfer properties of a topologically protected state in a hybrid bismuthene layer functionalized with -COOH, highlighting its potential for electronic and sensing applications.

Contribution

It demonstrates that -COOH adsorption stabilizes a planar, topologically insulating bismuthene structure with functionalized edge states, emphasizing the importance of many-body effects for accurate property prediction.

Findings

Hybrid Bi-COOH is a 2D topological insulator with protected edge states.

Adsorption induces a stable planar structure through strain and ligand interactions.

Many-body corrections are essential for accurate electronic and dielectric properties.

Abstract

We have performed first-principles calculations of electronic and dielectric properties of single-layer bismuth (bismuthene) adsorbed with -COOH. We show that the Bi-COOH hybrid structure is a two-dimensional topological insulator with protected edge Dirac states. The adsorption process of -COOH induces a planar configuration to the initially pristine buckled bismuthene. We claim that the stability of these planar structure mainly stem from strain induced by the adsorption of the -COOH organic group, but it is also related to ligand-ligand interactions. Using charge density analysis we show that the role of this organic group is not only to stabilize the layer but also to functionalize it, which is very important for future applications such as sensing, biomolecules immobilization, as well in electronic spintronic and even optical devices, due to its large band gap. Finally we demonstrate that many body corrections are crucial to obtain a better description of the electronic and dielectric properties of these systems.