Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis
Electrical leakage is an inherent problem in solid-oxide fuel and electrolyzer cells, limiting their energy-conversion efficiency. High concentrations of electrons or holes can exacerbate this issue. However, it is largely unclear how the typical high operating temperatures of the systems influence...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2025-03-01
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| Series: | PRX Energy |
| Online Access: | http://doi.org/10.1103/PRXEnergy.4.013013 |
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| author | Shenli Zhang Andrew J.E. Rowberg Tadashi Ogitsu Tuan Anh Pham Joel B. Varley |
| author_facet | Shenli Zhang Andrew J.E. Rowberg Tadashi Ogitsu Tuan Anh Pham Joel B. Varley |
| author_sort | Shenli Zhang |
| collection | DOAJ |
| description | Electrical leakage is an inherent problem in solid-oxide fuel and electrolyzer cells, limiting their energy-conversion efficiency. High concentrations of electrons or holes can exacerbate this issue. However, it is largely unclear how the typical high operating temperatures of the systems influence their charge-carrier concentrations. In this work, we use first-principles calculations to examine how lattice vibrations impact electrical conductivity in conventional electrolytes, using BaZrO_{3} as a representative material. Our analysis shows that phonon-induced shifts in the band gap and band edges lead to a dramatic increase in p-type carrier concentrations at temperatures above 600 K, compared to models that neglect temperature effects. Additionally, we reveal the importance of oxygen-ion motion on band-edge positions, which makes valence-band-edge shift dominate the band-gap change. Our study provides a protocol for calculating phonon-induced changes in similar oxides, paving the way for interrogating electrical leakage in electrolytes for high-temperature operation. |
| format | Article |
| id | doaj-art-883afbf1b77b44588d808febdce56d5c |
| institution | Kabale University |
| issn | 2768-5608 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Energy |
| spelling | doaj-art-883afbf1b77b44588d808febdce56d5c2025-08-20T03:41:57ZengAmerican Physical SocietyPRX Energy2768-56082025-03-014101301310.1103/PRXEnergy.4.013013Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature ElectrolysisShenli ZhangAndrew J.E. RowbergTadashi OgitsuTuan Anh PhamJoel B. VarleyElectrical leakage is an inherent problem in solid-oxide fuel and electrolyzer cells, limiting their energy-conversion efficiency. High concentrations of electrons or holes can exacerbate this issue. However, it is largely unclear how the typical high operating temperatures of the systems influence their charge-carrier concentrations. In this work, we use first-principles calculations to examine how lattice vibrations impact electrical conductivity in conventional electrolytes, using BaZrO_{3} as a representative material. Our analysis shows that phonon-induced shifts in the band gap and band edges lead to a dramatic increase in p-type carrier concentrations at temperatures above 600 K, compared to models that neglect temperature effects. Additionally, we reveal the importance of oxygen-ion motion on band-edge positions, which makes valence-band-edge shift dominate the band-gap change. Our study provides a protocol for calculating phonon-induced changes in similar oxides, paving the way for interrogating electrical leakage in electrolytes for high-temperature operation.http://doi.org/10.1103/PRXEnergy.4.013013 |
| spellingShingle | Shenli Zhang Andrew J.E. Rowberg Tadashi Ogitsu Tuan Anh Pham Joel B. Varley Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis PRX Energy |
| title | Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis |
| title_full | Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis |
| title_fullStr | Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis |
| title_full_unstemmed | Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis |
| title_short | Electron-Phonon Renormalization in the Proton-Conducting Electrolyte BaZrO_{3} and Its Implications for High-Temperature Electrolysis |
| title_sort | electron phonon renormalization in the proton conducting electrolyte bazro 3 and its implications for high temperature electrolysis |
| url | http://doi.org/10.1103/PRXEnergy.4.013013 |
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