Topology of Bi$_2$Se$_3$ nanosheets

TL;DR

This paper introduces an eight-band model for Bi$_2$Se$_3$ nanosheets that improves upon the traditional four-band model by including bulk states, accurately capturing experimental results and topological properties of thin films.

Contribution

The authors develop an eight-band effective model that better describes the topological and electronic properties of Bi$_2$Se$_3$ nanosheets compared to the traditional four-band model.

Findings

The four-band model is inadequate for thin films of a few quintuple layers.

The eight-band model accurately predicts the topological invariant and experimental observations.

Additional bulk states enable band inversion without reparametrization.

Abstract

Recently, the quantum spin-Hall edge channels of two-dimensional colloidal nanocrystals of the topological insulator Bi$_2$Se$_3$ were observed directly. Motivated by this development, we reconsider the four-band effective model which has been traditionally employed in the past to describe thin nanosheets of this material. Derived from a three-dimensional $\boldsymbol{k} \boldsymbol{\cdot} \boldsymbol{p}$ model, it physically describes the top and bottom electronic surface states at the $\Gamma$ point that become gapped due to the material's small thickness. However, we find that the four-band model for the surface states alone, as derived directly from the three-dimensional theory, is inadequate for the description of thin films of a few quintuple layers and even yields an incorrect topological invariant within a significant range of thicknesses. To address this limitation we propose an eight-band model which, in addition to the surface states, also incorporates the set of bulk states closest to the Fermi level. We find that the eight-band model not only captures most of the experimental observations, but also agrees with previous first-principles calculations of the $\mathbb{Z}_{2}$ invariant in thin films of varying thickness. The band inversion around the $\Gamma$ point, which endows the surface-like bands with topology, is shown to be enabled by the presence of the additional bulk-like states without requiring any reparametrization of the resulting effective Hamiltonian.