Tuning Dirac points by strain in MoX2 nanoribbons (X = S, Se, Te) with a 1T′ structure

Abstract

For practical applications of two-dimensional topological insulators, large band gaps and Dirac states within the band gap are desirable because they allow for device operation at room temperature and quantum transport without dissipation. Based on first-principles density functional calculations, we report the tunability of the electronic structure by strain engineering in quasi-one-dimensional nanoribbons of transition metal dichalcogenides with a 1T′ structure, MoX₂ with X = (S, Se, Te). We find that both the band gaps and Dirac points in 1T′-MoX₂ can be engineered by applying an external strain, thereby leading to a single Dirac cone within the bulk band gap. Considering the gap size and the location of the Dirac point, we suggest that, among 1T′-MoX₂ nanoribbons, MoSe₂ is the most suitable candidate for quantum spin Hall (QSH) devices.