The electronic and optical properties of InSe/ZnO van der Waals heterojunction:First principles study

The efficient, simple and low-cost photocatalysts has become a hot topic in the field of photocatalysis, ZnO has attracted the attention of researchers due to its high photocatalytic efficiency. Although, the broad band gap of around 3.4 eV in ZnO greatly limits its optical absorption efficiency. Based on this, two types of InSe/ZnO heterojunction models with different configurations are constructed, their electronic and optical properties are studied through first principles calculations. The results indicate that the II InSe/ZnO heterojunction has a band gap of 1.84 eV, which compensates for the shortcomings of ZnO monolayer broad band gap absorption of visible light and the difficulty of InSe monolayer in participating in water splitting oxidation reactions. The construction of heterojunctions using InSe and ZnO significantly improves the light absorption efficiency, especially in the visible spectral region, compared to ZnO monolayers, accelerating the generation and migration efficiency of photo generated electrons, thereby improving the catalytic efficiency of ZnO.