Strain-driven electronic structure modulation in ZrO 2 /ZnIn 2 S 4 S-scheme heterojunctions: a theoretical study of multiscale modelling

heterojunctions, as quantified through finite element analysis. Density functional theory calculations elucidate the strain-dependent electronic restructuring, revealing interlayer spacing as a critical determinant of interfacial charge density distribution. Vertical compressive strain was found to intensify interfacial electron coupling, significantly reinforcing the IEF. Consequently, the strain-electronic interaction establishes a structure-activity relationship where optimized strain states accelerate photogenerated carrier separation. This study proposes an industrially scalable strategy for photocatalytic hydrogen evolution, utilizing hydrocyclone-mediated particle strain engineering to amplify the carrier separation efficiency inherent in the S-scheme heterojunction.