Strain effect on the electronic and photocatalytic properties of GaN-MSSe (M=Mo, W)

Abstract

Application of strain is an important technique to tune the physical properties of materials and make them promising in renewable energy resources and nanoelectronics. Production of hydrogen from water splitting is a possible solution to the energy crises. Low cost and efficient photocatalyst is highly desired to be explored. Through first principle investigation the electronic properties, band alignment and the photocatalytic response of GaN-MoSSe and GaN-WSSe heterostructures are calculated. Different stacking of the materials are modeled and from relaxation energies the most stable material is investigated. Type-II band alignments are confirmed in these heterostructures. Switching of band alignment from type-II to Type-III is predicted in GaN-MoSSe with compressional strain. The photocatalytic behavior of these systems based on valence and conduction band edge potentials confirms that GaN-WSSe is energetically favorable at pH ​= ​0 for water splitting.