Theoretical study on the photo-catalytic properties of the doped carbon-nitride (C3N4)systems

Abstract

Photo-catalytic water splitting is gaining attention among researcher in recent few years for the generation of H2 from water. Varieties of materials have proposed for this process but these are very far from practical application due to the less efficiency and low conversion rate. So, in this project, we have studied some materials by Density functional theory (DFT) calculations which can be used as a metal free photo-catalytic material for water splitting. We have also designed some new materials by the art of theoretical techniques to improve the efficiency of photocatalysis. We have thoroughly investigated their electronic properties like density of states (DOS) and work function. Graphitic carbon nitride (g-C3N4) is used as starting materials which can be used as photo-catalysts. In this project, B-doping was done in g-C3N4 to change the photocatalytic properties of g-C3N4. By this doping we have achieved to tune the band gap and work function of g-C3N4 which will be very fruitful for designing efficient metal free photo-catalyst.