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

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.