The layered cadmium phosphorus trichalcogenides nanosheet with anion mono-doping: A new candidate for solar-driven water splitting

The layered metal phosphorus trichalcogenides (MPCh₃) are a class of materials which are undergoing a reinvention as a promising candidate for use as a hydrogen evolution reaction (HER) photocatalyst, due in large part to their high degree of tunability. Use of DFT computational analysis identifies cadmium phosphorus trisulfide (CdPS₃) as an MPCh₃ of note, with high stability and favorable band gap positions. A relatively high band gap (2.99 eV) is narrowed by anion mono-doping to precisely tune the sub-electronic structure of the semiconductor. Herein, the first instance of the layered N-doped CdPS₃ nanosheet is reported, and found to be a viable candidate for visible light only hydrogen production, showing remarkable stability and a H₂ yield comparable to other reported MPCh₃ photocatalysts. Insights into the electronic structure of this novel material are given.