• 文献标题:   Tuning electronic properties of the S-2/graphene heterojunction by strains from density functional theory
  • 文献类型:   Article
  • 作  者:   LEI JH, WANG XF, LIN JG
  • 作者关键词:   ws2/graphene heterojunction, density functional theory dft, schottky barrier, direct/indirect band gap
  • 出版物名称:   CHINESE PHYSICS B
  • ISSN:   1674-1056 EI 1741-4199
  • 通讯作者地址:   Xiangtan Univ
  • 被引频次:   1
  • DOI:   10.1088/1674-1056/26/12/127101
  • 出版年:   2017

▎ 摘  要

Based on the density functional calculations, the structural and electronic properties of the WS2/graphene heterojunction under different strains are investigated. The calculated results show that unlike the free mono-layer WS2, the monolayer WS2 in the equilibrium WS2/graphene heterojunctionis characterized by indirect band gap due to the weak van der Waals interaction. The height of the schottky barrier for the WS2/graphene heterojunction is 0.13 eV, which is lower than the conventional metal/MoS2 contact. Moreover, the band properties and height of schottky barrier for WS2/graphene heterojunction can be tuned by strain. It is found that the height of the schottky barrier can be tuned to be near zero under an in-plane compressive strain, and the band gap of the WS2 in the heterojunction is turned into a direct band gap from the indirect band gap with the increasing schottky barrier height under an in-plane tensile strain. Our calculation results may provide a potential guidance for designing and fabricating the WS2-based field effect transistors.