Theoretical Study of the Ternary Compound Monolayer CuP<sub>2</sub>Se for Photocatalytic Water Splitting with Efficient Optical Absorption
Xiaole Qiu, Xiaoxuan Wang, Xiaolu Liu, Saifei Yuan, Kai Han, Hongchao Yang
Abstract
Abstract Utilizing photocatalytic method to produce hydrogen by splitting water is an efficient strategy to solve the hotspot issues of energy crisis and environmental pollution. Herein, we systematically investigate the corresponding properties of the reported Cu‐bearing ternary compound monolayer CuP 2 Se by using the first‐principle calculations. The monolayer CuP 2 Se has quite small cleavage energy of 0.51 J/m 2 , indicating it can be easily produced by the mechanical exfoliation method experimentally. In addition, it is an indirect bandgap semiconductor material which has a moderate value of 1.91 eV. The conduction band minimum (CBM) and valence band maximum (VBM) can perfectly straddle the redox potentials of water when a biaxial strain of −4% to 4% is applied, unveiling the high photocatalytic thermodynamic stability of monolayer CuP 2 Se in response to the effect of solvent tension. Remarkably, the monolayer CuP 2 Se also demonstrates significant sunlight capturing ability in the visible region. The outstanding electronic and optical properties suggest that the monolayer CuP 2 Se is undoubtedly a viable material for photocatalytic water splitting.