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

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${}_3$.