• 文献标题:   First-principle calculations of structural, electronic, optical and thermodynamical properties of fluorinated graphene
  • 文献类型:   Article
  • 作  者:   KUMAR V, SANTOSH R
  • 作者关键词:   fluorographene, firstprinciple dft calculation, electronic propertie, optical propertie, thermodynamical propertie
  • 出版物名称:   MATERIALS SCIENCE ENGINEERING BADVANCED FUNCTIONAL SOLIDSTATE MATERIALS
  • ISSN:   0921-5107 EI 1873-4944
  • 通讯作者地址:   Indian Sch Mines
  • 被引频次:   7
  • DOI:   10.1016/j.mseb.2019.06.005
  • 出版年:   2019

▎ 摘  要

The structural, electronic, optical and thermodynamical properties of three stable structures: chair (C-), boat (B-) and tricycle (T-) of fluorinated graphene (fluorographene) have been studied using first-principle density functional theory (DFT) calculations. The band structure and density of states (DOS) have been discussed. The values of 17 parameters have been studied for all three structures. The thermodynamical properties have been described in temperature range 5K-1000 K. The optical properties such as dielectric constants, refractive index, birefringence, plasmon energy and absorption edge, and values of all parameters of T-structure have been calculated for the first time. The calculated values are compared with the available experimental and reported values. Reasonably good agreement has been obtained between them.