期刊论文

Zhen-Kun Tang

英文

Applied Surface Science

0169-4332

2022

592

153236

10.1016/j.apsusc.2022.153236

A serial of 2D structures are constructed by functionalizing monolayer and bilayer boron phosphide with hydrogen (H), chlorine (Cl) and bromine (Br) atoms on the opposite sides. Monolayer HPBCl has a direct band gap of 3.26 eV and can only absorb ultraviolet light. Bilayer HPBCl, HPBBr and BrPBCl has indirect band gaps of 0.43 ∼ 1.46 eV and can effectively adsorb visible light. More interestingly, they show clear photoexcited carrier separation. By evaluating the band alignments, bilayer HPBCl

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Designing high efficiency water splitting photocatalysts remains a great challenge. Base on density functional theory calculations, novel 2D functionalized hexagonal boron phosphides breaking mirror symmetry are demonstrated as free-standing stable nanoflakes. It is systematically demonstrated that bilayer HPBCl and BrPBCl are potential water splitting photocatalysts, due to their moderate band gap, spatial separation of photoexcited carriers, adequate external potential for water redox reactions, and strong visible light absorption. For tradit...