,Tuning electronic properties of the S2/graphene heterojunction by strains from density functional t

• 作 者: Jun-Hui Lei Xiu-Feng Wang Jian-Guo Lin
• 机 构: Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China
• 出 处: 中国物理B（英文版）
• 发表日期: 2017年12期
• 关键词: WS2/graphene heterojunction density functional theory (DFT) Schottky barrier dir

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 tued 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.