High throughput screening of semiconductor photoelectrodes for renewable hydrogen generation

The need to produce carbon-neutral chemical fuels for transportation provides a strong motivation to develop semiconductor photoelectrodes that can split water molecules to renewably generate hydrogen fuels. Available photocatalytic electrodes exhibit low efficiencies due to limited solar absorption, misaligned electronic levels, and short-lived stability in water. We develop a high-throughput screening protocol based on self-interaction-corrected semilocal density-functional theory to identify semiconductor photoelectrodes for hydrogen production. We further introduce a quantum–continuum method for predicting charge accumulation at the semiconductor electrode under applied bias to examine how surface states affect efficiency and stability. We predict 30 candidate materials, which have been synthesized and characterized by experimental collaborators, showing promising solar-to-hydrogen performance.