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First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide
Ping Li*,Sheng-hua Deng,Yi-bao Li,Li Zhang,Guo-hong Liu,Jing Huang
Author NameAffiliationE-mail
Ping Li* Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China liping@aiai.edu.cn, pingli_aiai@163.com 
Sheng-hua Deng School of Physics and Nuclear Energy Engineering, Beihang University, Beijing 100191, China  
Yi-bao Li Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Li Zhang Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Guo-hong Liu Department of Mathematics and Physics, Anhui University of Architecture, Hefei 230022, China  
Jing Huang School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei 230601, China  
Abstract:
The atomic geometries, electronic structures, and formation energies of neutral nitrogen im-purities in ZnO have been investigated by first-principles calculations. The nitrogen impuri-ties 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.
Key words:  First-principles, ZnO, Nitrogen, Doping
FundProject:
氧化锌中中性氮杂质第一性原理研究
李平*,邓胜华,李义宝,张莉,刘果红,黄静
摘要:
以第一性原理计算为基础,研究了氧化锌中中性氮杂质的原子和电子结构、缺陷形成能等.根据计算结果,氮杂质为深受主,因此对氧化锌的p型导电性没有贡献.在各种中性氮杂质中,替代氧位的氮有最低的形成能和最浅的受主能级,在富氧条件下替代锌位的氮的形成能次之.氮间隙在四面体位置不稳定,会自动弛豫到kick-out结构.尽管氮可能会占据八面体间隙位置,但由于形成能过高因此其浓度会较低.同时还讨论了各种掺杂情形下的电荷密度分布,得到了自洽的结果.
关键词:  第一性原理,氧化锌,氮,掺杂
DOI:10.1088/1674-0068/25/01/48-52
分类号: