• 文献标题:   Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change
  • 文献类型:   Article
  • 作  者:   JIMENEZGONZALEZ AF, RAMIREZDEARELLANO JM, MAGANA LF
  • 作者关键词:   graphene, optical propertie, nitrogen, oxygen, fluorine, vacancie
  • 出版物名称:   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
  • ISSN:  
  • 通讯作者地址:  
  • 被引频次:   3
  • DOI:   10.3390/ijms22136832
  • 出版年:   2021

▎ 摘  要

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.