• 文献标题:   Layered heterostructures based on graphene, hexagonal zinc oxide and molybdenum disulfide: Modeling of geometry and electronic properties
  • 文献类型:   Article
  • 作  者:   KVASHNIN AG, SOROKIN PB, CHERNOZATONSKII LA
  • 作者关键词:   graphene, zinc oxide, photovoltaic, electronic structure, optic
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   RAS
  • 被引频次:   1
  • DOI:   10.1016/j.commatsci.2017.09.040
  • 出版年:   2018

▎ 摘  要

Here we present a comprehensive investigation of novel composite layered structures based on graphene, molybdenum disulfide (MoS2) monolayers and hexagonal zinc oxide (ZnO), which display promising optical and electronic properties for photovoltaic applications. Theoretical study of the atomic structure, optical and electronic properties of proposed ZnO/MoS2 and G/MoS2/ZnO/G nanostructures were carried out. We show that making the G/MoS2/ZnO/G heterostructure leads to high doping ratio of graphene layers and zero band gap which allows a conclusion of the possibility of using such structures in photovoltaic applications, due to broad energetic region of high electronic density of states. (C) 2017 Elsevier B.V. All rights reserved.