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 MoS2 Van der Waals heterostructure using density functional theory. We employed a supercell of ZnO/MoS2 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 MoS2 within the hybrid structure (1.37 eV) is primarily attributed to in-plane strain, with minimal contribution from the identified charge transfer occurring from MoS2 to ZnO. Notably, the hybrid structure exhibits enhanced photo absorption in the visible and near-infrared regions, highlighting their significance for optoelectronic applications.