First-principles Study on Neutral Nitrogen Impurities in Zinc Oxide  

氧化锌中中性氮杂质第一性原理研究

作　　者：李平[1] 邓胜华[2] 李义宝[1] 张莉[1] 刘果红[2] 黄静[3] 

机构地区：[1]安徽建筑工业学院数理系,合肥230022 [2]北京航空航天大学物理科学与核能工程学院,北京100191 [3]安徽建筑工业学院材料科学与化学工程学院,合肥230022

出　　处：《Chinese Journal of Chemical Physics》2012年第1期48-52,I0003,共6页化学物理学报（英文）

摘　　要：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.

关 键 词：FIRST-PRINCIPLES ZNO NITROGEN DOPING 

分 类 号：O[理学]