First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr2CO2/InS Heterostructure

Electronic structure and photocatalytic performance of 2D novel Zr2CO2/InS heterostructure was systematically investigated using first principle calculations. The calculated results demonstrate that the Zr2CO2/InS heterostructure is a direct bandgap semiconductor with a lattice mismatch less than 3% and a formation energy of -0.49 eV, indicating a stable structure. Band gap of the Zr2CO2/InS heterostructure is 1.96 eV, which should have a wide visible light absorption range, and the absorption coefficient is up to 10(5) cm(-1). The heterostructure has a typical type-II band alignment, and its valence band and conduction band offsets are 1.24 and 0.17 eV, respectively, demonstrating the transfer of photo-generated electrons from Zr2CO2 layer to InS layer and vice versa for holes, which indicates that the electrons and holes can be separated effectively in space. In addition, InS is an indirect band gap semiconductor material, which can further reduce the recombination of electrons and holes. Therefore, the novel Zr2CO2/InS heterostructure is a potential visible-light photocatalyst.