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

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Abstract

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.

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Acknowledgements

GP acknowledges support from the Los Alamos National Laboratory’s LDRD program. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the (U.S.) Department of Energy under contract DE-AC52-06NA25396. Funding was provided by Laboratory Directed Research and Development (Grant No. 20140679PRD3).

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Authors and Affiliations

  1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA

    G. Pilania

  2. Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, CT, 06269, USA

    A. Mannodi-Kanakkithodi

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  1. G. Pilania
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  2. A. Mannodi-Kanakkithodi
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Correspondence to G. Pilania.

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Pilania, G., Mannodi-Kanakkithodi, A. First-principles identification of novel double perovskites for water-splitting applications. J Mater Sci 52, 8518–8525 (2017). https://doi.org/10.1007/s10853-017-1060-3

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  • DOI: https://doi.org/10.1007/s10853-017-1060-3

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