Abstract Hydrogen generation via photocatalytic water splitting is considered as a source of clean energy and an alternative approach to deal with energy crises and environmental problems. By using first-principles computations, we determine that boron phosphide-blue phosphorene van der Waals heterostructure is a potential candidate for overall water splitting at low pH values (0–3). The heterostructure is a semiconductor with a direct band gap of 1.47 eV and possesses type-II band alignment. More importantly, this heterostructure contents the water reduction and oxidation levels for water splitting, with enhanced optical absorption in infrared, visible and ultraviolet regions. Particularly, tensile strain can enhance the optical absorption in the visible range and increase the solar energy conversion efficiency. Our study widens the application of boron phosphide-blue phosphorene heterostructures, and helps design more heterostructured photocatalysts.

中文翻译：

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磷化硼-蓝磷烯vdW异质结构的电子和光催化性能

摘要 光催化分解水制氢被认为是一种清洁能源和应对能源危机和环境问题的替代方法。通过使用第一性原理计算，我们确定磷化硼-蓝磷烯范德华异质结构是低 pH 值 (0-3) 下整体水分解的潜在候选者。异质结构是一种直接带隙为 1.47 eV 的半导体，并具有 II 型能带排列。更重要的是，这种异质结构包含了水分解的水还原和氧化水平，在红外、可见光和紫外区域具有增强的光吸收。特别是拉伸应变可以增强可见光范围内的光吸收并提高太阳能转换效率。