First-principles study of extensive dopants in wurtzite ZnO
| Autor: | Chong-Yu Wang, Jian-Tao Wang, Gui-Yang Huang |
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| Rok vydání: | 2010 |
| Předmět: |
Correction method
Materials science Dopant Condensed matter physics Doping Zinc compounds Analytical chemistry chemistry.chemical_element Zinc Condensed Matter Physics Electronic Optical and Magnetic Materials Generalized gradient chemistry Electrical and Electronic Engineering Wurtzite crystal structure |
| Zdroj: | Physica B: Condensed Matter. 405:158-160 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2009.08.045 |
| Popis: | Based on comprehensive calculations of the transition energy levels for extensive dopant substitutional (H, Li, Na, K, Ag, B, Al, Ga, In, N, P, As, Sb, Bi, F, Cl, Br, I), we illustrate and check the validity of the first-principle calculations based on GGA and GGA+U correction method. The results indicate that there still exist large limits for quantitative correct results of first-principle calculations. Nevertheless, some qualitative useful information can be obtained by such calculations. Based on our calculation results, Li Zn , Na Zn , K Zn , N Zn and Ag Zn have the shallowest transition energy level ( 0 / 1 - ) for p-type doping, from shallow to deep. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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