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

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.

Automated summary

The application of strain is an important technique in tuning the physical properties of materials for renewable energy resources and nanoelectronics. The production of hydrogen through water splitting is a possible solution to the energy crisis, and the development of low-cost and efficient photocatalysts is highly desired. Through first principle investigation, the electronic properties and band alignment of GaN-MoSSe and GaN-WSSe heterostructures have been calculated, revealing Type-II band alignments and the potential for Type-III band alignment in GaN-MoSSe with compressional strain. The photocatalytic behavior of these systems indicates that GaN-WSSe is energetically favorable for water splitting at pH=0.