Optimizing optoelectronic performance: impact of polar-terminated zinc oxide on MoS₂Van der Waals heterostructure

We report a study on the stability, optical absorption and modulated electronic properties of the ZnO(0001-) and MoS₂Van der Waals heterostructure using density functional theory. We employed a supercell of ZnO/MoS₂hybrid 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 MoS₂within the hybrid structure (1.37 eV) is primarily attributed to in-plane strain, with minimal contribution from the identified charge transfer occurring from MoS₂to ZnO. Notably, the hybrid structure exhibits enhanced photo absorption in the visible and near-infrared regions, highlighting their significance for optoelectronic applications.