Theoretical examination based on first principle computation has been conducted for van der Waals heterostructure (vdwHS) GaAlS/HfSincluding structural, optoelectronic and photocatalytic characteristics. From the adhesion energy calculation, the AB configuration of GaAlS/HfSvdwHS is the most stable. A type-II GaAlS/HfSvdwHS is a dynamically and thermally stable structure. The band edge position, projected band, and projected charge densities verify the type-II alignment of GaAlS/HfSvdwHS. For GaAlS/HfS, GaAlSis acting as a donor and HfSis acting as an acceptor ensured by the charge density difference plot. The electron localized function validates the weak van der Waals interaction between GaAlSand HfS. The GaAlS/HfSvdwHS possess an indirect bandgap of 1.54 eV with notable absorption in the visible range. The findings assure that the GaAlS/HfSvdwHS is an efficient photocatalyst for pH 4-8. The band alignment of GaAlS/HfSis suitable for Z-scheme charge transfer. The strain influenced band edge suggests that the GaAlS/HfSvdwHS remains photocatalytic for strain-4%to+6%in both cases of uniaxial and biaxial strains.
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