Strain-Modulated Photocatalytic Performance of Janus WSSe/g-GaN Heterostructures

The construction of two-dimensional heterostructures is widely used in emerging electronic devices owing to their novel optoelectronic properties. Herein, we design g-GaN/WSSe heterostructures and explore their novel optoelectronic properties using the first-principles calculation method. Calculations reveal that the g-GaN/WSSe heterostructure in the S-atomic layer exhibits a distinct type-II band alignment. The electrostatic potential of WSSe is lower than that of the g-GaN monolayer, resulting in the development of a polarized field between the interface, thereby promoting the photogenerated electrons and holes to migrate. Interestingly, the band structure of the g-GaN/WSSe heterostructure can be modulated from a direct band gap to an indirect band gap by reducing the interlayer distance and biaxial tensile strain, which hinders the photoelectron transformation. Furthermore, the decrease of interlayer distance and tensile biaxial strain will significantly enhance the absorption capacity in the visible range. Anyhow, the above calculation results indicate the broad application prospects for g-GaN/WSSe heterostructures in solar energy utilization.