First-principles study on the strain-mediated g-C <sub>3</sub> N <sub>4</sub> /blue phosphorene heterostructures for promising photocatalytic performance
Xiaofei Zhan, Zenglong Deng, Jinlan Nie, Yong Du, Li Li, Xiaotao Zu
Abstract
Abstract Well-designed two-dimensional heterogeneous photocatalysts have attracted significant attention due to the enhancement in visible-light absorption and effective charge separation. In this paper, the electronic and optical properties of g-C 3 N 4 /BlueP (blue phosphorene) heterojunction under varying strains were investigated systematically by first-principles calculations. The results showed that the type transformation of g-C 3 N 4 /BlueP heterojunction can be achieved by suitable biaxial strain. The CBM was found to be composed of g-C 3 N 4 as electron acceptor, while the VBM was contributed by BlueP as electron donor which solved the problem of high electron–hole recombination of type-I heterostructures. The band gap and band edge alignment under −6% to −8% compressive biaxial strain could satisfy the REDOX (reduction-oxidation) potential of photolysis water. A wide optical response range and good absorbance were also observed for the heterostructure under strain, which improved the solar utilization rate compared with individual g-C 3 N 4 and BlueP.