Structural, electronic and optical properties of a hybrid triazine-based graphitic carbon nitride and graphene nanocomposite

Abstract

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.