An ab initio investigation of Bi$_2$Se$_3$ topological insulator deposited on amorphous SiO$_2$

TL;DR

This study uses first-principles simulations to explore how Bi$_2$Se$_3$ topological insulator thin films interact with amorphous SiO$_2$, revealing effects on topological states, degeneracy breaking, and the influence of oxygen vacancies.

Contribution

It provides new insights into the topological properties of Bi$_2$Se$_3$ on amorphous SiO$_2$, including degeneracy breaking mechanisms and the role of oxygen vacancies, based on ab initio calculations.

Findings

Topological surface states remain present on a-SiO$_2$ substrate.

Degeneracy between Dirac cones is broken by substrate interaction.

Oxygen vacancies increase energy splitting between Dirac cones.

Abstract

We use first-principles simulations to investigate the topological properties of Bi$_2$Se$_3$ thin films deposited on amorphous SiO2, Bi$_2$Se$_3$/a-SiO$_2$, which is a promising substrate for topological insulator (TI) based device applications. The Bi$_2$Se$_3$ films are bonded to a-SiO$_2$ mediated by van der Waals interactions. Upon interaction with the substrate, the Bi$_2$Se$_3$ topological surface and interface states remain present, however the degeneracy between the Dirac-like cones is broken. The energy separation between the two Dirac-like cones increases with the number of Bi$_2$Se$_3$ quintuple layers (QLs) deposited on the substrate. Such a degeneracy breaking is caused by (i) charge transfer from the TI to the substrate and charge redistribution along the Bi$_2$Se$_3$ QLs, and (ii) by deformation of the QL in contact with the a-SiO$_2$ substrate. We also investigate the role played by oxygen vacancies (V$_O$) on the a-SiO$_2$, which increases the energy splitting between the two Dirac-like cones. Finally, by mapping the electronic structure of Bi$_2$Se$_3$/a-SiO$_2$, we found that the a-SiO$_2$ surface states, even upon the presence of V$_O$, play a minor role on gating the electronic transport properties of Bi$_2$Se$_3$.