%0 Journal Article
%T Optimizing optoelectronic performance: impact of polar-terminated zinc oxide on MoS2Van der Waals heterostructure.
%A Das T
%A Vempati S
%J J Phys Condens Matter
%V 36
%N 38
%D 2024 Jun 26
%M 38843806
%F 2.745
%R 10.1088/1361-648X/ad5509
%X 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.