{Reference Type}: Journal Article
{Title}: Optimizing optoelectronic performance: impact of polar-terminated zinc oxide on MoS2Van der Waals heterostructure.
{Author}: Das T;Vempati S;
{Journal}: J Phys Condens Matter
{Volume}: 36
{Issue}: 38
{Year}: 2024 Jun 26
{Factor}: 2.745
{DOI}: 10.1088/1361-648X/ad5509
{Abstract}: 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.