One-dimensional electronic instabilities at the edges of $MoS_2$

TL;DR

This paper investigates the electronic instabilities at the zigzag edges of MoS2, revealing how edge structures induce spin and charge density waves that open a band gap, with implications for other group VI TMDCs.

Contribution

It provides a first-principles analysis of edge-induced SDWs and CDWs in MoS2, highlighting the role of edge structure and termination in electronic properties.

Findings

Edge structures can induce SDWs and CDWs at MoS2 edges.

Band gaps at edges are driven by electronic and structural perturbations.

Results are applicable to all group VI TMDCs with similar structure.

Abstract

The one-dimensional metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal di-chalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D$_{3h}$ symmetry is a topological invariant. These 1D states are susceptible to electronic and structural perturbations that triple the period along the edge. In this paper we study possible spin density waves (SDWs) and charge-density waves (CDWs) at the zigzag edges of {\MS}, using first-principles density functional theory calculations. Depending on the detailed structures and termination of the edges, we observe either combined SDW/CDWs or pure CDWs, along with structural distortions. In all cases the driving force is the opening of a band gap at the edge. The analysis should hold for all group VI TMDCs with the same basic structure as $MoS_2$.