Solar driven water splitting for hydrogen generation has been considered as an important method for collecting clean energy. Herein, based on first-principles calculations, we propose that ZnO/BlueP van der Waals heterostructure can realize overall water splitting reaction for hydrogen generation. Strikingly, the band-gap of 1.83 eV is appropriate, and band alignments straddle the water redox potentials, ensuring the occurrence of hydrogen evolution reaction and oxygen evolution reaction. Charge density distribution and carrier mobility exhibit significant charge separation and transfer. Visible-light response is improved compared with those of the isolated monolayers. Moreover, hydrogen evolution reaction is actually realized on the ZnO layer, while oxygen evolution reaction is implemented on the BlueP layer. Through the investigation of the adsorption and dissociation reactions of H₂O, we observe that two neighboring H*s prefer to combine to form H₂ by overcoming a lowered energy barrier of 0.75 eV. Strain effect indicates that the lateral compressive strain of −4% to 0% and the vertical tensile strain of 0% to +6% can effectively tune band-gap and band alignments. The results indicate that ZnO/BlueP vdW heterostructure is probable highly efficient photoelectric material used for visible-light driven water splitting for hydrogen generation.

太阳能驱动水分解制氢已被认为是收集清洁能源的重要方法。在此，基于第一性原理计算，我们提出ZnO/BlueP范德华异质结构可以实现整体水分解反应制氢。引人注目的是，1.83 eV的带隙是合适的，能带排列跨越了水的氧化还原电位，保证了析氢 反应 和析氧反应的发生。电荷密度分布和载流子迁移率表现出显着的电荷分离和转移。与孤立的单层相比，可见光响应得到改善。 此外，析氢 反应实际上是在 ZnO 层上实现的，而析氧反应是在 BlueP 层上实现的。通过对 H ₂ O 的吸附和解离反应的研究，我们观察到两个相邻的 H*s 更喜欢通过克服 0.75 eV 的较低能垒结合形成 H _{2 。}应变效应表明，-4% 到 0% 的横向压缩应变和 0% 到 +6% 的垂直拉伸应变可以有效地调整带隙和带排列。结果表明，ZnO/BlueP vdW异质结构可能是用于可见光驱动的水分解制氢的高效光电材料。