Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS2 heterostructure

RSC Advances(2023)

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Abstract
Designing a specific heterojunction by assembling suitable two-dimensional (2D) semiconductors has shown significant potential in next-generation micro-nano electronic devices. In this paper, we study the structural and electronic properties of graphene-MoS2 (Gr-MoS2) heterostructures with in-plain biaxial strain using density functional theory. It is found that the interaction between graphene and monolayer MoS2 is characterized by a weak van der Waals interlayer coupling with the stable layer spacing of 3.39 Å and binding energy of 0.35 J m-2. In the presence of MoS2, the linear bands on the Dirac cone of graphene are slightly split. A tiny band gap about 1.2 meV opens in the Gr-MoS2 heterojunction due to the breaking of sublattice symmetry, and it could be effectively modulated by strain. Furthermore, an n-type Schottky contact is formed at the Gr-MoS2 interface with a Schottky barrier height of 0.33 eV, which can be effectively modulated by in-plane strain. Especially, an n-type ohmic contact is obtained when 6% tensile strain is imposed. The appearance of the non-zero band gap in graphene has opened up new possibilities for its application and the ohmic contact predicts the Gr-MoS2 van der Waals heterojunction nanocomposite as a competitive candidate in next-generation optoelectronics and Schottky devices.
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Key words
graphene–mos<sub>2</sub>,electronic properties,in-plain
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