Abstract
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 traditional photocatalysts, the water splitting redox potential demands a band gap limit of EG > 1.23 eV, causing a great waste of infrared light accounting for nearly fifty percentage of the solar energy. Interestingly, bilayer HPBBr, with a small band gap of 0.43 eV, can not only show excellent energy harvest on infrared light as well as on visible light, but also simultaneously provide suitable redox potentials by adjusting pH value.
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