Tuning electronic properties of the S_2/graphene heterojunction by strains from density functional theory |
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| Affiliation: | Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China |
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| Abstract: | Based on the density functional calculations, the structural and electronic properties of the WS_2/graphene heterojunction under different strains are investigated. The calculated results show that unlike the free mono-layer WS_2, the monolayer WS_2 in the equilibrium WS_2/graphene heterojunctionis characterized by indirect band gap due to the weak van der Waals interaction. The height of the schottky barrier for the WS_2/graphene heterojunction is 0.13 eV, which is lower than the conventional metal/MoS_2 contact. Moreover, the band properties and height of schottky barrier for WS_2/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 WS_2 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 WS_(2~-)based field effect transistors. |
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| Keywords: | WS2/graphene heterojunction density functional theory (DFT) Schottky barrier direct/indirect band gap |
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