Abstract
s: The first principles of density functional theory (DFT) were used to calculate the geometrical structure, as well as the optical and electrical properties of BP/ZrS2 heterojunctions in this study. The analysis indicates that the BP/ZrS2 heterostructure demonstrates a Z-scheme electron transfer mechanism as a type II heterostructure, and possesses an indirect band gap of 0.19 eV. Under the effect of applied extra electric field and biaxial strain, the BP/ZrS2 heterojunction could undergo a transition from type II to type I and a semiconductor-metal transition. The heterojunction demonstrates markedly enhanced light absorption compared to the two individual monolayers within a specific range of visible light. These features suggest that BP/ZrS2 heterojunctions have a wide range of applications in areas such as photodetectors.
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