Jump to Main Content
First-principles identification of novel double perovskites for water-splitting applications
- Pilania, G., Mannodi-Kanakkithodi, A.
- Journal of materials science 2017 v.52 no.14 pp. 8518-8525
- hydrogen, oxygen, screening, solar radiation, thermodynamics
- Identification of new materials for photo-electrochemical conversion of water into hydrogen and oxygen using visible solar light is one of the grand challenges of our times. Toward this goal, here we employ a hierarchy of down-selection steps based on structural constraints, thermodynamic stability, constraints on bandgap and band-edge positions to identify potential candidates residing in a target double perovskite chemical space. The adopted screening strategy results in four new promising candidate materials, which were studied in greater detail using first-principles computations for their thermodynamic stability, electronic structure and octahedral structural distortions. Our theoretical investigation is expected to serve as a motivation for future experimental efforts targeted toward realizing these identified promising materials.