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Chemical and structural origin of hole states in yttria-stabilized zirconia
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1775106.pdf
Description
Accepted version
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723.57 KB
Format
Adobe PDF
Checksum (MD5)
6475a82cbfe7f89a7c66285977d332e0
Author(s)
Dong, Yanhao
Huang, Yimeng
Ding, Dong
Wu, Wei
Yao, Xiahui
Li, Ju
Date Issued
2021
Journal
Acta Materialia
Publisher
Elsevier BV
Citation
Dong, Yanhao, Huang, Yimeng, Ding, Dong, Wu, Wei, Yao, Xiahui et al. 2021. "Chemical and structural origin of hole states in yttria-stabilized zirconia." Acta Materialia, 203.
Version
Author's final manuscript
Abstract
© 2020 Yttria-stabilized zirconia (YSZ) has important electrochemical applications as a fast oxygen ion conductor and is the state-of-the-art electrolyte material for solid oxide fuel/electrolyzer cells. While much attention has been paid to the fast oxygen ion conduction, the electronic conductivity and especially hole carriers are not well understood, yet essential for the electrochemical stability, conduction kinetics and microstructural evolution in YSZ. The present work uses first-principles calculations to illustrate the chemical nature and local structural features of hole states in oxidized YSZ. Three types of hole states have been identified, including delocalized hole states on normal oxygen ions, localized hole states on special oxygen ions with extreme local structures, and peroxide-like groups. The implications on various experimental observations are discussed.
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Creative Commons Attribution-NonCommercial-NoDerivs License
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DOI of Published Version
10.1016/J.ACTAMAT.2020.116487
