Abstract
The application of mechanical strain is a crucial technique to adjust and optimize the physical properties of materials, making them potentially useful for various applications, including renewable energy resources and nanoelectronics. Hydrogen production through water splitting has been proposed as a promising solution to the energy crisis. Therefore, there is a great demand for exploring low-cost and efficient photocatalysts for this process. We investigated the electronic properties, structural properties and band alignment of WSSe/graphene-like GaN (g-GaN) heterostructure. Our results reveal that the band alignment of the AA-stacked WSSe/g-GaN heterostructure satisfies the water redox potentials at a pH of 7. In order to investigate the effect of regulation on these two heterostructures, out of plane strain ranging from -2% to 2% is applied. Results show that applying strain to the heterostructure will enhace the photocatalytic properties which was evaluated based on the valence and conduction band edge potentials.
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