Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates

TL;DR

This paper demonstrates how adsorption of atoms on 1T'-MoS2 can induce a topological phase transition, creating heterostructures with metallic boundary states useful for designing one-dimensional metallic networks.

Contribution

It shows first principles how atom adsorption induces topological phase transitions and boundary states in 1T'-MoS2, enabling design of topological heterostructures.

Findings

Adsorption of atoms causes phase transition from topological to trivial insulator.

Metallic boundary states form at interfaces between regions with and without adsorbates.

Heterostructures can be used to design one-dimensional metallic networks.

Abstract

Interfaces between normal and topological insulators are bound to host metallic states that are protected by time-reversal symmetry and are therefore robust against disorder and interface reconstruction. Two-dimensional topological insulators (quantum spin Hall insulators) offer a unique opportunity to change the local topology by adsorption of atoms or molecules and thus comprise an ideal platform for designing topological heterostructures. Here, we apply first principles calculations to show that the quantum spin Hall insulator 1T'-MoS2 exhibits a phase transition to a trivial insulator upon adsorption of various atoms. It is then demonstrated that one-dimensional metallic boundary states indeed arise in a ribbon geometry of alternating regions with and without adsorbed oxygen and that these boundary states generically constitute simple linear connections between valence and conduction bands. This is in sharp contrast to topological edge states that typically exhibit strong dispersion that are sensitively to a particular edge termination. The heterostructure is also suggestive of a simple design of one-dimensional metallic networks in sheets of 1T'-MoS2.