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.