• 文献标题:   Computational design of GeSe/graphene heterojunction based on density functional theory
  • 文献类型:   Article
  • 作  者:   XU CS, YUAN JM, WANG DD, MAO YL
  • 作者关键词:   gese monolayer, heterostructure, strain, electric field, density functional
  • 出版物名称:   MATERIALS RESEARCH EXPRESS
  • ISSN:   2053-1591
  • 通讯作者地址:   Xiangtan Univ
  • 被引频次:   4
  • DOI:   10.1088/2053-1591/aaf5a0
  • 出版年:   2019

▎ 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.