DOI: 10.1039/d6ta04383f ISSN: 2050-7488
High throughput DFT screening of ABO 2 N perovskite oxynitrides: identifying new candidates for visible-light water splitting
Reynaldo Antonius-Putra, Kulbir Kaur GhumanScreening 352 ABO 2 N perovskite oxynitrides for stability, band gap, and band-edge alignment with the water redox potentials yields 12 promising visible-light photocatalysts.