Blue Phosphorene (BlueP) has been widely researched as a potential material for novel photocatalytic and electronic devices recently. In this letter, due to its similar in-plane hexagonal lattice structure to MoS2, BlueP/MoS2 van der Waals heterostructures were built in six configurations, the II-stacking configuration was the most stable owing to the lowest binding energy obtained from the calculation results. Furthermore, by controlling the external vertical strain, the geometry structures were optimized and the electronic structures of BlueP/MoS2 heterostructure were modulated, we found that when the interlayer distance was 3.71 Å, the structure was the most optimized. In addition, as the result of charge transfer at the interlayer, a built-in electric field was formed in BlueP/ MoS2 heterostructure, which explained the formation of the type-II band alignment structure. The optical properties results show that the BlueP/MoS2 heterostructure has a wide optical response range and good light absorption ability, which predicted significant potential for BlueP/MoS2 heterostructure using in the next generation of photovoltaic devices and water-splitting materials.

中文翻译：

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通过外部应变可调节 BlueP/MoS2 范德华异质结构的电子和光学特性：第一性原理研究

最近，蓝磷烯（BlueP）作为新型光催化和电子器件的潜在材料得到了广泛研究。在这封信中，由于其与 MoS2 的面内六边形晶格结构相似，BlueP/MoS2 范德华异质结构被构建为六种配置，II 堆叠配置是最稳定的，因为计算结果获得的结合能最低. 此外，通过控制外部垂直应变，优化几何结构并调节 BlueP/MoS2 异质结构的电子结构，我们发现当层间距为 3.71 Å 时，结构最优化。此外，由于层间电荷转移，BlueP/MoS2异质结构形成了内建电场，这解释了 II 型能带排列结构的形成。光学性能结果表明，BlueP/MoS2异质结构具有较宽的光学响应范围和良好的光吸收能力，预示着BlueP/MoS2异质结构在下一代光伏器件和水分解材料中的巨大潜力。