Facet dependent surface energy gap on magnetic topological insulators

TL;DR

This study investigates the surface energy gaps of magnetic topological insulators, revealing that Bi2Te3-terminated facets are gapless for certain compositions, which impacts the realization of quantum anomalous Hall effects.

Contribution

It demonstrates that Bi2Te3-terminated surfaces are gapless for n ≥ 1 compounds due to hybridization and bulk band overlap, influencing the design of quantum devices.

Findings

Bi2Te3-terminated facets are gapless for n ≥ 1.

Hybridization causes a gap that overlaps with bulk bands, leading to metallic surfaces.

Thin films less than 10-20 nm can achieve insulating phases by size effects.

Abstract

Magnetic topological insulators (MnBi$_2$Te$_4$)(Bi$_2$Te$_3$)$_n$ ($n=0,1,2,3$) are promising to realize exotic topological states such as the quantum anomalous Hall effect (QAHE) and axion insulator (AI), where the Bi$_2$Te$_3$ layer introduces versatility to engineer electronic and magnetic properties. However, whether surface states on the Bi$_2$Te$_3$ terminated facet are gapless or gapped is debated, and its consequences in thin-film properties are rarely discussed. In this work, we find that the Bi$_2$Te$_3$ terminated facets are gapless for $n \ge 1$ compounds by calculations. Despite that the surface Bi$_2$Te$_3$ (one layer or more) and underlying MnBi$_2$Te$_4$ layers hybridize and give rise to a gap, such a hybridization gap overlaps with bulk valence bands, leading to a gapless surface after all. Such a metallic surface poses a fundamental challenge to realize QAHE or AI, which requires an insulating gap in thin films with at least one Bi$_2$Te$_3$ surface. In theory, the insulating phase can still be realized in a film if both surfaces are MnBi$_2$Te$_4$ layers. Otherwise, it requires that the film thickness is less than 10$\sim$20 nm to push down bulk valence bands via the size effect. Our work paves the way to understand surface states and design bulk-insulating quantum devices in magnetic topological materials.