• 文献标题:   Electronic and optical properties of vacancy and B, N, O and F doped graphene: DFT study
  • 文献类型:   Article
  • 作  者:   GOUDARZI M, PARHIZGAR SS, BEHESHTIAN J
  • 作者关键词:   graphene, density functional theory, structural optical propertie, absorption spectra
  • 出版物名称:   OPTOELECTRONICS REVIEW
  • ISSN:   1230-3402 EI 1896-3757
  • 通讯作者地址:   Islamic Azad Univ
  • 被引频次:   5
  • DOI:   10.1016/j.opelre.2019.05.002
  • 出版年:   2019

▎ 摘  要

Structural and optical properties of graphene with a vacancy and B, N, O and F doped graphene have been investigated computationally using density functional theory (DFT). We find that B is a p-type while N, O and F doped graphene layers, as well as graphene with a vacancy are n-type semiconductors. Optical properties for both cases of in plane (E perpendicular to c) and out of plane (E parallel to c) polarization of light are investigated. It is observed that with the increase in the number of electrons entering the supercell, the amount of absorption of the system decreases and the absorption peaks are transferred to higher energies (blue shift). (C) 2019 Association of Polish Electrical Engineers (SEP). Published by Elsevier B.V. All rights reserved.