Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

TitleCommunication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles
Publication TypeJournal Article
Year of Publication2018
AuthorsLany S
JournalThe Journal of Chemical Physics
Volume148
Issue7
Pagination071101
ISSN0021-9606
Abstract

Published on February 16th, 2018.
The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

Notes

'doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen'
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URLhttp://aip.scitation.org/doi/10.1063/1.5022176
DOI10.1063/1.5022176
Short TitleCommunication