Doping of ZnO by group-IB elements
Doping of ZnO by group-IB elements
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DOI：
10.1063/1.2378404
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发表时间：
2006-10-30
影响因子：
4
通讯作者：
Wei, Su-Huai
中科院分区：
文献类型：
--
作者：
Yan, Yanfa;Al-Jassim, M. M.;Wei, Su-Huai
用第一性原理方法计算了含铜、银、金等IB族元素的氧化锌的掺杂效应。计算得到替代态铜、银和金的跃迁能epsilon(0/-)分别为0.7、0.4和0.5 eV。在富氧生长条件下，这些IB族元素在取代位上的生成能很低，但在间隙位上的生成能很高。在此条件下，主要的空穴杀手缺陷，如氧空位和锌间隙的形成被抑制。因此，银可能是制备p型氧化锌的一个很好的候选者。(C)2006年美国物理研究所。
The authors present their first-principles calculations of doping effects in ZnO with group-IB elements such as Cu, Ag, and Au. The calculated transition energies epsilon(0/-) for substitutional Cu, Ag, and Au are 0.7, 0.4, and 0.5 eV, respectively. The calculated formation energies are very low for these group-IB elements on the substitutional sites, but rather high at the interstitial sites under oxygen-rich growth conditions. Under the conditions, the formation of major hole-killer defects, such as oxygen vacancies and Zn interstitial, are suppressed. Thus, Ag may be a good candidate for producing p-type ZnO. (c) 2006 American Institute of Physics.