Abstract
The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS2. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS2 are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.
Highlights
Graphene has been popular among researchers since it was successfully exfoliated by Novoselov et al in 2004 [1]
The heterogeneous structure of graphene has bright prospects of applications and the direct bandgap electronic structure of MoS2 is an essential property for many optical applications; so, in this paper, we explore the optical properties of Graphene/MoS2 heterostructure (GM) based on density functional calculations
We use the projector-augmented wave (PAW) [40,41] method to describe the interaction between ions and electrons
Summary
Graphene has been popular among researchers since it was successfully exfoliated by Novoselov et al in 2004 [1]. One of the methods used to broaden the application of graphene is to form a multilayer structure or heterostructure. Stacking different two-dimensional materials together can form a double-layer or even multi-layer artificial material that is maintained by van der Waals interactions. Such materials are known as van der Waals heterojunctions. Properties have already been studied in the heterostructure of Ni(OH)2/graphene [19] and SnO2/graphene [20], which indicates that the heterostructure of graphene has great research prospects. Heterostructures based on graphene and other two-dimensional materials, such as MoS2, will change their electronic structure and other properties, which has attracted people’s attention
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