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.
摘要：
我们报告了一项关于稳定性的研究，光吸收，并使用密度泛函理论调制了ZnO（000-1）和MoS2VanderWaals（VdW）异质结构的电子性质。我们采用了ZnO/MoS2hybrid的超电池，并专门研究了在考虑层间相互作用的同时与ZnO的O终止面形成界面的效果。我们观察到在混合结构（1.37eV）内MoS2的带隙开口的增加主要归因于面内应变，从MoS2到ZnO发生的识别电荷转移的贡献最小。值得注意的是,混合结构在可见光和近红外区域表现出增强的光吸收，强调它们对光电应用的重要性。
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