First-Principles Study on C3N4 Intermediate Band Materials.

The electronic structures and optical properties of cubic C₃N₄ doped by vanadium (V) were investigated by first principles. The calculation results of the electronic structure show that V-doped cubic C₃N₄ can produce two intermediate bands around the Fermi level. The calculation results of the optical properties show that V doping can significantly increase the light absorption of cubic C₃N₄ in UV–visible region. Therefore, the overall calculated results show that V-doped cubic C₃N₄ can produce new intermediate band structures and improve the optical performance of the material. [ABSTRACT FROM AUTHOR]