First-principles identification of novel double perovskites for water-splitting applications
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Connecticut, Storrs, CT (United States)
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. In conclusion, our theoretical investigation is expected to serve as a motivation for future experimental efforts targeted toward realizing these identified promising materials.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- Grant/Contract Number:
- AC52-06NA25396
- OSTI ID:
- 1467199
- Report Number(s):
- LA-UR-15-29277
- Journal Information:
- Journal of Materials Science, Vol. 52, Issue 14; ISSN 0022-2461
- Publisher:
- SpringerCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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