Journal of Materials Science

, Volume 52, Issue 14, pp 8518–8525 | Cite as

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

Original Paper


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.


Perovskite Rocksalt Chemical Space Conduction Band Edge Ground State Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



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).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no competing financial interests.

Supplementary material

10853_2017_1060_MOESM1_ESM.pdf (131 kb)
Supplementary material 1 (pdf 131 KB)


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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  1. 1.Materials Science and Technology DivisionLos Alamos National LaboratoryLos AlamosUSA
  2. 2.Department of Materials Science and Engineering and Institute of Materials ScienceUniversity of ConnecticutStorrsUSA

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