Interface contact and modulated electronic properties by in-plain strains in a graphene–MoS2 heterostructure. Issue 5 (19th January 2023)

• Record Type: Journal Article
• Authors: Wang, Qian; Song, Zhenjun; Tao, Junhui; Jin, Haiqin; Li, Sha; Wang, Yuran; Liu, Xuejuan; Zhang, Lin
• Is Part Of: RSC advances. Volume 13:Issue 5(2023)
• Page Start: 2903
• Page End: 2911
• Publication Date: 2023-01-19
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra07949f
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Biaxial in-plane strain regulates the Schottky barrier at the graphene–MoS2 interface and the open band gap in graphene. 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.