Based on the cluster assembling method, five boron–phosphorus nanowires (NWs) were designed, namely P₈B₂-I, P₈B₂-II, P₆B₄, P₈B₆ and P₁₀B₄ NWs. All the five assembled NWs exhibit good stability according to our density functional theory (DFT) calculations: high cohesive energies, almost no imaginary frequencies, structural integrity through a 5 ps molecular dynamics simulation at 300–750 K. These five assembled NWs are wide-bandgap semiconductors, with the indirect/direct bandgaps in the range of 1.04–2.47 eV. Among them, P₈B₂-I, P₈B₂-II and P₈B₆ NWs perfectly satisfy the requirements (bandgaps and band positions) of a good photocatalyst for water splitting, and particularly the P₈B₂-II NW is a promising photocatalyst candidate for water splitting with high efficiency, because of the different spatial distributions of CBM and VBM, the comparable energy differences (ΔE₁/ΔE₂) between CBM/VBM level and water reduction/oxidation potential, good catalytic performance for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), and the optical adsorption in visible and UV light region. Our comprehensive studies may be helpful to design new P-based binary nanomaterials with specific application in photocatalyzing water splitting.

基于簇组装方法，设计了五种硼磷纳米线（NWs），即P ₈ B ₂ -I、P ₈ B ₂ -II、P ₆ B ₄、P ₈ B ₆和P ₁₀ B ₄ NWs。根据我们的密度泛函理论 (DFT) 计算，所有五个组装的 NW 都表现出良好的稳定性：高内聚能，几乎没有虚频率，通过 300-750 K 下 5 ps 分子动力学模拟的结构完整性。这五个组装的 NW 是宽的 -带隙半导体，间接/直接带隙在 1.04-2.47 eV 范围内。其中，P ₈ B ₂-I、P ₈ B ₂ -II 和 P ₈ B ₆ NW 完美地满足了良好的水分解光催化剂的要求（带隙和带位置），特别是 P ₈ B ₂ -II NW 是一种有前途的水光催化剂候选者由于CBM和VBM的空间分布不同，可比的能量差异（ΔE ₁ /ΔE ₂) 在 CBM/VBM 水平和水还原/氧化电位之间，对析氢反应 (HER) 和析氧反应 (OER) 具有良好的催化性能，以及在可见光和紫外光区域的光吸收。我们的综合研究可能有助于设计新的 P 基二元纳米材料，具体应用于光催化水分解。