First-principles identification of novel double perovskites for water-splitting applications

Pilania, Ghanshyam; Mannodi-Kanakkithodi, Arun

doi:10.1007/s10853-017-1060-3

Title: First-principles identification of novel double perovskites for water-splitting applications

Journal Article · Tue Apr 04 00:00:00 EDT 2017 · Journal of Materials Science

DOI:https://doi.org/10.1007/s10853-017-1060-3· OSTI ID:1467199

^[1]; Mannodi-Kanakkithodi, Arun ^[2]

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.

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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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Cited by: 8 works

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