• 文献标题:   DFT investigations on photoelectric properties of graphene modified by metal atoms
  • 文献类型:   Article
  • 作  者:   DAI XS, SHEN T, FENG Y, YANG B, LIU HC
  • 作者关键词:   graphene, doping, electronic structure, optical property, dft
  • 出版物名称:   FERROELECTRICS
  • ISSN:   0015-0193 EI 1563-5112
  • 通讯作者地址:   Harbin Univ Sci Technol
  • 被引频次:   0
  • DOI:   10.1080/00150193.2020.1811038
  • 出版年:   2020

▎ 摘  要

The photoelectric properties of pristine, Mn-doped, Fe-doped and Co-doped graphene are investigated by DFT investigation. Doped graphene exhibits interesting tuning of electronic and optical properties. The gap value of Mn-doped graphene is the largest, 0.312 eV, then Fe-doped graphene, 0.214 eV, and Co-doped graphene, 0.070 eV. The absorption peaks of doped graphene become weak, especially the peaks of Mn-doped graphene. The optical absorption edge of doped graphene have a clear blue-shift to a higher energy region. Besides, the peaks of energy loss function are much lower, indicating that the introduction of metal atoms reduces the excitation energy of the plasma.