Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study. (3rd August 2021)

• Record Type: Journal Article
• Authors: Zhang, Lihong; Guo, Xiangyu; Huang, Shiping
• Is Part Of: International journal of hydrogen energy. Volume 46:Number 53(2021)
• Page Start: 26950
• Page End: 26960
• Publication Date: 2021-08-03
• Subjects: MnPS3 -- ZnPS3 -- Biaxial strain -- Electric field -- Photocatalytic -- Water splitting; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2021.05.182
• Languages: English
• ISSNs: 0360-3199

Abstract

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. Graphical abstract: Image 1 Highlights: The band gap of MnPS3 can be tuned by biaxial strain and electric field. MnPS3 at −10% and −5% biaxial strain possess the suitable band edge positions. MnPS3 under a 0.05 V/Å electric field possess the suitable band edge positions. MnPS3 at above three cases present good solar harvesting ability. MnPS3 at −10% and −5% biaxial strain possess photocatalytic ability in seawater.