Hybrid density functional study on band structure engineering of ZnS(110) surface by anion–cation codoping for overall water splitting

Abstract

Zinc sulfide (ZnS) is known as a promising photocatalyst for hydrogen production through water splitting, but it suffers from the limited photoreaction efficiency under solar light due to the large...

A chemist's guide to photoelectrode development for water splitting – the importance of molecular precursor design

“…However, its 3.70 eV bandgap is even greater than that of TiO 2 , making it unsuitable for use without band structure engineering, for example, by doping, and combining/layering with lower band gap materials. 120…”

“…However, its 3.70 eV bandgap is even greater than that of TiO 2 , making it unsuitable for use without band structure engineering, for example, by doping, and combining/ layering with lower band gap materials. 120 Many reports have been looking at chalcogenide materials already extensively studied for use in PV systems and repurposing them for PEC photocathodes, including Sb 2 Se 3 , Cu 2 BaSnS 4 (CBTS), Cu 2 ZnSnS 4 (CZTS), and CuS 2 . Due to the nature of PV requirements, all promising options have small bandgaps with CBM and VBM positioning only suitable for photocathodic use.…”