Computational design of GeSe/graphene heterojunction based on density functional theory

作     者：Congsheng Xu Jianmei Yuan Dandan Wang Yuliang Mao 

作者机构：Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Hunan 411105 People's Republic of China Hunan Key Laboratory for Micro–Nano Energy Materials and Devices School of Physics and Optoelectronic Xiangtan University Hunan 411105 People's Republic of China Authors to whom any correspondence should be addressed. 

出 版 物：《Materials Research Express》 

年 卷 期：2018年第6卷第3期

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

摘      要：Based on density functional theory, we computational designed the hetero junction composed by GeSe monolayer and graphene. The effects of interlayer coupling, strains and electric fields on the electronic structures of the designed GeSe/graphene (G/g) hetero structure are explored. We demonstrated that both the intrinsic electric properties of the GeSe monolayer and graphene are well preserved in G/g hetero structure. It is found that an energy gap of 0.17 eV in graphene is opened by decreasing the interlayer distance in G/g hetero structure. The height of Schottky barrier can be effectively tuned by the interlayer distance between GeSe monolayer and graphene. Moreover, we found that applying in-plane strains and the electric fields perpendicular to the G/g hetero structure can control the Schottky barriers at the G/g interface. Our results predict that the ultra-thin G/g hetero structure can be used as two-dimensional semiconductor-based optoelectronic devices.