Academic Journal
First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide
| العنوان: | First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide |
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| المؤلفون: | Li, Ping, Deng, Sheng-hua, Li, Yi-bao, Zhang, Li, Liu, Guo-hong, Huang, Jing |
| المصدر: | Chinese Journal of Chemical Physics ; volume 25, issue 1, page 48-52 ; ISSN 1674-0068 2327-2244 |
| بيانات النشر: | AIP Publishing |
| سنة النشر: | 2012 |
| الوصف: | The atomic geometries, electronic structures, and formation energies of neutral nitrogen impurities in ZnO have been investigated by first-principles calculations. The nitrogen impurities are always deep acceptors, thus having no contributions to p-type conductivity. Among all the neutral nitrogen impurities, nitrogen substituting on an oxygen site has the lowest formation energy and the shallowest acceptor level, while nitrogen substituting on a zinc site has the second-lowest formation energy in oxygen-rich conditions. Nitrogen interstitials are unstable at the tetrahedral site and spontaneously relax into a kick-out configuration. Though nitrogen may occupy the octahedral site, the concentrations will be low for the high formation energy. The charge density distributions in various doping cases are discussed, and self-consistent results are obtained. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1088/1674-0068/25/01/48-52 |
| الاتاحة: | http://dx.doi.org/10.1088/1674-0068/25/01/48-52 https://pubs.aip.org/cps/cjcp/article-pdf/25/1/48/11979966/48_1_online.pdf |
| رقم الانضمام: | edsbas.B76B876D |
| قاعدة البيانات: | BASE |
| DOI: | 10.1088/1674-0068/25/01/48-52 |
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