DFT Investigations on the Boron–Phosphorus Assembled Nanowires

Based on the cluster assembling method, five boron–phosphorus nanowires (NWs) were designed, namely PB-I, PB-II, PB, PB and PB 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, PB-I, PB-II and PB NWs perfectly satisfy the requirements (bandgaps and band positions) of a good photocatalyst for water splitting, and particularly the PB-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 (ΔE/ΔE) 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.