Penta-MP5 (M = B, Al, Ga, In) monolayers as high-performance photocatalysts for overall water splitting

Abstract

Two-dimensional (2D) phosphorus-rich phosphides generally preserve the excellent electronic properties of phosphorene, making them promising photocatalysts for water splitting. Despite tremendous efforts in the search for potential photocatalysts in 2D phosphides, few known 2D phosphides fully meet the requirements for photocatalytic water splitting. Herein, we systemically investigate a set of penta-MP₅ (M = B, Al, Ga, and In) monolayers by first-principles calculations and identify them as potential photocatalysts for water splitting. These penta-MP₅ monolayers are found to feature favorable bandgaps of about 2.70 eV with appropriate band edge positions, a high carrier mobility of 1 × 10⁴ cm⁻² V⁻¹ s⁻¹, an excellent optical absorption coefficient (OAC) of 1 × 10⁵ cm⁻¹, and a good solar-to-hydrogen (STH) efficiency of 8%. Meanwhile, free energy calculations indicate that these penta-MP₅ monolayers present both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) photocatalytic activities under light conditions. All these excellent properties demonstrate that penta-MP₅ monolayers are suitable candidates as photocatalysts for promising applications in overall water splitting.