Temperature Dependence of Band Gap Renormalization in High-T Sensor Materials via First-Principles and Experimental Corroboration Article Swipe
Jongwoo Park
,
Yuning Wu
,
Jeffrey Wuenschell
,
Tarak Nandi
,
Wissam A. Saidi
,
Benjamin Chorpening
,
Yuhua Duan
·
YOU?
·
· 2023
· Open Access
·
YOU?
·
· 2023
· Open Access
·
Understanding the temperature dependence of functional properties of high-T gas sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we assess the temperature dependence of band gap renormalization in metal oxides and perovskites by employing Allen-Heine-Cardona theory with first-principles simulations and corroborate with experimental observation. The calculated temperature-dependent band gap changes of these materials studied are in good agreement with in-house experimental data, proving that the theory can adequately predict renormalization on the band gap in the system of interest. The predicted and measured band gap variations are characterized using an analytical model, which can provide useful insights on the simulated zero-temperature band gaps. Based on the available data, a set of 53 metal oxides and perovskites were identified as potential high-T gas sensors. A machine learning model has been developed to predict the band-gap change by capturing the overall trend of the empirical parameters with respect to a reduced feature obtained by transforming the set of available physical features.
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- Type
- article
- Language
- en
- Landing Page
- https://www.osti.gov/biblio/1963380
- OA Status
- green
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4361267496
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Temperature Dependence of Band Gap Renormalization in High-T Sensor Materials via First-Principles and Experimental CorroborationWork title
- Type
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articleOpenAlex work type
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enPrimary language
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2023Year of publication
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2023-03-29Full publication date if available
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Jongwoo Park, Yuning Wu, Jeffrey Wuenschell, Tarak Nandi, Wissam A. Saidi, Benjamin Chorpening, Yuhua DuanList of authors in order
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https://www.osti.gov/biblio/1963380Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://www.osti.gov/biblio/1963380Direct OA link when available
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Renormalization, Band gap, Condensed matter physics, Materials science, Physics, Quantum mechanicsTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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10Other works algorithmically related by OpenAlex
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