Theoretical Study of the Ternary Compound Monolayer CuPSe for Photocatalytic Water Splitting with Efficient Optical Absorption.

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 CuPSe by using the first-principle calculations. The monolayer CuPSe has quite small cleavage energy of 0.51 J/m, 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 CuPSe in response to the effect of solvent tension. Remarkably, the monolayer CuPSe also demonstrates significant sunlight capturing ability in the visible region. The outstanding electronic and optical properties suggest that the monolayer CuPSe is undoubtedly a viable material for photocatalytic water splitting.