دورية أكاديمية
An extended computational approach for point-defect equilibria in semiconductor materials
| العنوان: | An extended computational approach for point-defect equilibria in semiconductor materials |
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| المؤلفون: | Takafumi Ogawa, Ayako Taguchi, Akihide Kuwabara |
| المصدر: | npj Computational Materials, Vol 8, Iss 1, Pp 1-11 (2022) |
| بيانات النشر: | Nature Portfolio, 2022. |
| سنة النشر: | 2022 |
| المجموعة: | LCC:Materials of engineering and construction. Mechanics of materials LCC:Computer software |
| مصطلحات موضوعية: | Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765 |
| الوصف: | Abstract Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μ approach from defect formation energies based on density functional theory. In this work, calculations of thermal and charge equilibria among point defects are extended to a constant-N approach. The two approaches for point-defect equilibria are comparatively demonstrated in the application to Mg2Si doped with Li, Na, and Ag, which is a lightweight and environmentally friendly thermoelectric candidate material. Our results reveal the systematic behavior of defect and carrier concentrations. The dopant atoms form interstitial defects at similar concentrations to substitutional defects at the Mg sites, resulting in significantly reduced free-carrier concentrations compared to the expected values. The developed procedures could be utilized to find an optimal avenue for achieving higher carrier concentrations, e.g., with regard to annealing temperature and the concentration of dopant atoms, in various semiconductors and insulators. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2057-3960 |
| Relation: | https://doaj.org/toc/2057-3960 |
| DOI: | 10.1038/s41524-022-00756-0 |
| URL الوصول: | https://doaj.org/article/a3eb723a124547a6a3b45cd1b4fa5b5b |
| رقم الأكسشن: | edsdoj.3eb723a124547a6a3b45cd1b4fa5b5b |
| قاعدة البيانات: | Directory of Open Access Journals |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 20573960 |
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| DOI: | 10.1038/s41524-022-00756-0 |