• 文献标题:   Optical conductivity enhancement and band gap opening with silicon doped graphene
  • 文献类型:   Article
  • 作  者:   HOUMAD M, ZAARI H, BENYOUSSEF A, EL KENZ A, EZZAHRAOUY H
  • 作者关键词:   semiconductor, ab initio calculation, electronic structure, optical propertie
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   Mohammed V Univ
  • 被引频次:   36
  • DOI:   10.1016/j.carbon.2015.07.033
  • 出版年:   2015

▎ 摘  要

The linear optical and electronic properties of a monolayer graphene sheet are investigated using the Density Functional Theory within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. Three approaches are used in this work: The Generalized Gradient Approximation (GGA), the Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ); implemented in WIEN2K code; and GW (Green function G and screened Coulomb interaction W) implemented in Yambo code. The band gap of graphene with and without silicon doping and the effect of silicon on optical properties of graphene are calculated. The silicon doping opens the band gap of graphene and increases its optical conductivity. This material may be used in solar cell application. Other optical properties such as reflectivity and refractive index are also studied. (C) 2015 Elsevier Ltd. All rights reserved.