We propose a novel van der Waals (vdW) heterostructure composed of MoSSe and blue phosphorene (BlueP) and investigate its structural, electronic, and optical properties by using first-principles calculations. We found that the MoSSe/BlueP vdW heterostructure exhibits robust stabilities, type-II band alignment, suitable band edge positions for water splitting, a large build-in electric field, and strong optical absorption for solar radiation, suggesing the potential of being an ideal photocatalyst for water splitting. Remarkably, it also possesses an excellent power conversion efficiency (PCE) of 12.9%. By applying biaxial tensile strains, this value can be further enhanced: the maximum PCE of 19.9% can be obtained under a 2% tensile strain. Our results are useful for designing high-efficiency photocatalysts for water splitting.

中文翻译：

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用于光催化水分解的MoSSe /蓝色磷光体vdw异质结构，能量转换效率为19.9％

我们提出了一种由MoSSe和蓝色磷烯（BlueP）组成的新型范德华（vdW）异质结构，并通过第一性原理计算来研究其结构，电子和光学性质。我们发现MoSSe / BlueP vdW异质结构表现出稳健的稳定性，II型能带对准，适合于水分解的能带边缘位置，大的内置电场以及对太阳辐射的强光吸收能力，这表明它是理想的潜力用于水分解的光催化剂。值得注意的是，它还具有12.9％的出色功率转换效率（PCE）。通过施加双轴拉伸应变，可以进一步提高该值：在2％的拉伸应变下，最大PCE可以达到19.9％。我们的结果对于设计用于水分解的高效光催化剂很有用。