• 文献标题:   First-principle calculations of structural, electronic, optical and thermal properties of hydrogenated graphene
  • 文献类型:   Article
  • 作  者:   KUMAR V, SANTOSH R, CHANDRA S
  • 作者关键词:   firstprinciple calculation, hydrogenated graphene, structural propertie, electronic propertie, optical propertie, thermal 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:   11
  • DOI:   10.1016/j.mseb.2017.09.005
  • 出版年:   2017

▎ 摘  要

First-principle calculations of the structural, electronic, optical and thermal properties of hydrogenated graphene have been performed for three stable structures: chair, boat and tricycle using the plane wave Pseudo-potential method within density functional theory (DFT). The band structure and density of states have been studied. The values of 19 parameters have been calculated for all three structures. Four parameters such as dielectric constants, birefringence, plasmon energy and Debye temperature have been studied for the first time. The calculated values are in good agreement with the available experimental and reported values.