دورية أكاديمية
Electronic Structure and Optical Properties of Al-doped ZnO from Hybrid Functional Calculations
| العنوان: | Electronic Structure and Optical Properties of Al-doped ZnO from Hybrid Functional Calculations |
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| المؤلفون: | Q. Fan, J.H. Yang, Y. Yu, J.P. Zhang, J. Cao |
| المصدر: | Chemical Engineering Transactions, Vol 46 (2015) |
| بيانات النشر: | AIDIC Servizi S.r.l., 2015. |
| سنة النشر: | 2015 |
| المجموعة: | LCC:Chemical engineering LCC:Computer engineering. Computer hardware |
| مصطلحات موضوعية: | Chemical engineering, TP155-156, Computer engineering. Computer hardware, TK7885-7895 |
| الوصف: | The electronic structure and optical properties of Al-doped ZnO with different concentration in wurtzite phase have been systematically investigated using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid density functional on the basis of density functional theory (DFT). The calculated results show that the lattice parameters change little with Al-doped. The optical band gap and electrical conductivity gradually increase with the increasing of Al doping concentration. In addition, the Al-doped ZnO creates shallow donor states around Fermi level in the conduction band minimum from mainly Al-3s state. The dielectric function, absorption coefficient are predicted. The results show that the absorption peaks of Al-doped ZnO have a blue-shift compared with pure ZnO. Beside this, the absorption of visible light can be enhanced. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2283-9216 76141209 |
| Relation: | https://www.cetjournal.it/index.php/cet/article/view/4334; https://doaj.org/toc/2283-9216 |
| DOI: | 10.3303/CET1546165 |
| URL الوصول: | https://doaj.org/article/b62ff0beb76141209e11fa767a8d0c2b |
| رقم الأكسشن: | edsdoj.b62ff0beb76141209e11fa767a8d0c2b |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 22839216 76141209 |
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| DOI: | 10.3303/CET1546165 |