Abstract Black phosphorus-based two-dimensional heterostructure photocatalysts have attracted much attention due to their prominent photocatalytic performance. However, theoretical analysis on the mechanism of photocatalytic activity is still lacking. Firstly, we comprehensively analyzed the structural and electronic properties of BP/BiVO4(010) heterostructure. It is found that the BP/BiVO4(010) composite was a stable interface and formed a type-II heterostructure. The density of states, Bader charge, and charge density difference were elucidated and the results show that the BiVO4(010) slab can act as a protect and supporting layer to protect monolayer BP from oxidation and deformation while still maintaining its electronic properties. In addition, the BP/BiVO4(010) is forming a built-in electric field from BP to BiVO4, which facilitate the separation of e−/h + pair at the BP/BiVO4 interface and enable the water with a high redox potential. These results provide monolayer BP-based composite photocatalysts and insightful understanding of the physical mechanism of this new synthesized system.

中文翻译：

---

具有良好光催化性能的黑磷/BiVO4(010)异质结构：第一性原理研究

摘要 黑磷基二维异质结构光催化剂因其突出的光催化性能而备受关注。然而，目前还缺乏对光催化活性机理的理论分析。首先，我们全面分析了BP/BiVO4(010)异质结构的结构和电子特性。发现BP/BiVO4(010)复合材料是一个稳定的界面并形成了II型异质结构。阐明了状态密度、Bader 电荷和电荷密度差异，结果表明 BiVO4(010) 板可以作为保护和支撑层，保护单层 BP 免受氧化和变形，同时仍保持其电子特性。此外，BP/BiVO4(010) 正在形成从 BP 到 BiVO4 的内建电场，这有助于在 BP/BiVO4 界面分离 e-/h + 对并使水具有高氧化还原电位。这些结果提供了单层 BP 基复合光催化剂和对这种新合成系统物理机制的深刻理解。