Theoretical study of the electronic structure of the complexes of gold, silver, and copper mono- and bimetallic nanoclusters decorated on graphitic carbon nitride (g-C3N4): DFT and TD-DFT studies of photocatalytic activity

Abstract

In this study, metal-decorated g-C3N4 complexes are investigated using the DFT method. It is found that metal cluster decoration results in a better light absorption region, reduced band gap, and improved HOMO and LUMO separation compared to g-C3N4.