First principles investigation on Cu2(OH)PO4/g-C3N4 composite

Graphitic carbon nitride (g-C3N4) is an n-type semiconductor with unique properties. But, its absorbance of sunlight spectrum and surface area is low. Doped g-C3N4 with different metals and non-metal ions can show modified textural, optical, electronical properties and improved photocatalytic activity. The coupling of Cu2(OH)PO4 with g-C3N4 as a π-conjugated material could improve photocatalytic activity of g-C3N4 by enhancing visible light absorption through surface plasmon resonance (SPR) effect. Cu atoms, can also act as electron trap to improve photogenerated electron-hole pairs. In this work, the photocatalytic activity and stability of the Cu2(OH)PO4/g-C3N4 composite have investigated by analyzing the geometrical, electronic and optical properties with density functional theory method. First principles calculations based on the band structure tenability and phase stabilization have been employed. Cu2(OH)PO4/g-C3N4 composite can act as a kind of stable, highly efficient, and economic photo-Fenton photocatalyst, which has preference for the treatment of non-biodegradable organic pollutants in effluents.