Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study

Abstract

By virtue of their wide band gaps, the photocatalytic ability of MnPS3 and ZnPS3 for water splitting is subject to narrow visible light adsorption. In this work, the first-principle calculations are adopted to study the impact of biaxial strain and electric field on photocatalytic performance of MnPS3 and ZnPS3. Our theoretical calculations demonstrate that MnPS3 under −10% biaxial strain, −5% biaxial strain and a 0.05 V/Å electric field possess appropriate band gaps and band edge positions required for photocatalytic water splitting as well as pronounced absorbance in the visible and ultraviolet spectrum. Whereas, the band structures for ZnPS3 can not be altered significantly either by applying biaxial strain or electric field. Through the free energy change analysis, it is found that water splitting reactions on MnPS3 under −10% biaxial strain as well as −5% biaxial strain can be thermodynamically spontaneous at pH 7–10 using natural sunlight.