• 文献标题:   Structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite
  • 文献类型:   Article
  • 作  者:   CUI J, LIANG SH, WANG XH, ZHANG JM
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:   Xian Univ Technol
  • 被引频次:   15
  • DOI:   10.1039/c5cp03173g
  • 出版年:   2015

▎ 摘  要

The interfacial effect on the structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite is calculated using the first-principles method. It reveals the favorable stacking pattern utilizing the ab initio thermodynamics approach. The electronic band structure presents that the high carrier mobility is maintained in a hybrid g-CN/G nanocomposite, and a moderate band gap is opened by the interactions between g-C3N4 and graphene. Moreover, the opened band gap can be tuned regularly with the interfacial distance. Based on the analysis of the imaginary part of dielectric function of the graphene, the g-C3N4 monolayer and the hybrid g-CN/G nanocomposite, it is found that the hybrid g-CN/G nanocomposite displays enhanced and extended optical absorption compared to simplex graphene and the g-C3N4 monolayer.