Electronic Structure of Twisted Bilayers of Graphene/MoS₂ and MoS₂/MoS₂

Abstract

Vertically stacked two-dimensional multilayer structures have become a promising prototype for functionalized nanodevices due to their wide range of tunable properties. In this paper we performed first-principles calculations to study the electronic structure of nontwisted and twisted bilayers of hybrid graphene/MoS₂ (Gr/MoS₂) and MoS₂/MoS₂. Both twisted bilayers of Gr/MoS₂ and MoS₂/MoS₂ show significant differences in band structures from the nontwisted ones with the appearance of the crossover between direct and indirect band gap and gap variation. More interestingly, the band structures of twisted Gr/MoS₂ with different rotation angles are very different from each other, while those of MoS₂/MoS₂ are very similar. The variation of band structure with rotation angle in Gr/MoS₂ is, indeed, originated from the misorientation-induced lattice strain and the sensitive band-strain dependence of MoS₂