Electronic and Optical Property Modulation in GaSe/ZrS 2 and Janus GaSe/ZrSTe van der Waals Heterostructures under Shear Strain

Abstract Using density functional theory (DFT), we systematically investigate the geometric stability, electronic structure evolution, and optical response of GaSe/ZrS 2 and Janus GaSe/ZrSTe van der Waals (vdW) heterostructures under in-plane shear strain applied along the xy and yx directions (2-6%). The monolayer GaSe and ZrS 2 unit cells are first fully optimized, and a set of candidate stacking configurations is then constructed using commensurate 2×2×1 supercells. By comparing the interfaci