One-dimensional electronic instabilities at the edges of MoS2

Sridevi Krishnamurthi, Mojtaba Farmanbar, Geert Brocks*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)
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The one-dimensional (1D) metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal dichalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D3h 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 MoS2, 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 MoS2.

Original languageEnglish
Article number165142
JournalPhysical review B: Covering condensed matter and materials physics
Issue number16
Publication statusPublished - 22 Oct 2020


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