Optimizing optoelectronic performance: impact of polar-terminated zinc oxide on MoS₂ Van der Waals heterostructure

We report a study on the stability, optical absorption and modulated electronic properties of the ZnO(000 1 ― ) and MoS 2 Van der Waals heterostructure using density functional theory. We employed a supercell of ZnO/MoS 2 hybrid and specifically explored the effects of creating an interface with the O-terminated face of ZnO while considering the interlayer interaction. We observed an increase in the band gap opening of MoS 2 within the hybrid structure (1.37 eV) is primarily attributed to in-plane strain, with minimal contribution from the identified charge transfer occurring from MoS 2 to ZnO. Notably, the hybrid structure exhibits enhanced photo absorption in the visible and near-infrared regions, highlighting their significance for optoelectronic applications.