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Cd:O共掺杂AlN的电子结构和p型特性研究
引用本文:高小奇,郭志友,曹东兴,张宇飞,孙慧卿,邓贝.Cd:O共掺杂AlN的电子结构和p型特性研究[J].物理学报,2010,59(5):3418-3425.
作者姓名:高小奇  郭志友  曹东兴  张宇飞  孙慧卿  邓贝
作者单位:华南师范大学光电子材料与技术研究所,广州 510631
基金项目:国家自然科学基金(批准号:10674051,60877069),广东省科技攻关计划(批准号:2007A010500011,2008B010200041)资助的课题.
摘    要:为研究Cd:O共掺杂纤锌矿AlN的p型特性,进而揭示导致纤锌矿AlN空穴浓度增加的机理,对Cd:O共掺杂AlN进行了基于密度泛函理论的第一性原理研究.通过计算Cdn-O(n=1,2,3,4)复合体掺杂AlN的结合能,发现Cd:O在AlN中可以稳定存在,共掺杂提高了Cd在AlN中的固溶度.分析Cd和Cd2-O掺杂AlN体系的激活能,发现Cd2-O的激活能比Cd减小0.21 eV,表明Cd2-O的空穴浓度比单掺Cd大约提高 关键词: Cd:O共掺杂 纤锌矿AlN 电子结构 p型掺杂特性

关 键 词:Cd:O共掺杂  纤锌矿AlN  电子结构  p型掺杂特性
收稿时间:2009-04-17

Study of the electronic structure and the properties of p-type doping in Cd:O codoped AlN
Gao Xiao-Qi,Guo Zhi-You,Cao Dong-Xing,Zhang Yu-Fei,Sun Hui-Qing,Deng Bei.Study of the electronic structure and the properties of p-type doping in Cd:O codoped AlN[J].Acta Physica Sinica,2010,59(5):3418-3425.
Authors:Gao Xiao-Qi  Guo Zhi-You  Cao Dong-Xing  Zhang Yu-Fei  Sun Hui-Qing  Deng Bei
Abstract:In order to investigate the properties of the p-type doping and reveal the mechanism of the hole concentration increasing after Cd:O codoping of wurtizite AlN,we have carried out first-principles calculations based on density-functional theory (DFT) for wurtizite AlN system. By calculating the binding energy of the Cdn-O(n=1,2,3,4)complex codoped AlN we found that Cd:O can be stabilized and the solubility of Cd can be increased in the system. We analysed the activation energies of the Cd and Cd2-O doped AlN and found that the activation energy of Cd2-O was decreased by 0.21 eV from that of Cd,which showed that the hole concentration of Cd2-O doped system was raised 103 times as that of Cd. We compared the band structures and densities of states,and found that the electrons of Cd atom on the 4d orbit moving to 2p orbit of N atom results in that the impurity levels which appeared near the Fermi level always occupy the highest valence band. Increasing the number of Cd atoms,the holes can occupy more states. In order to reduce the combining probability of Cd and O,hence,to enhance the Cd-N covalent characteristics and improve the hole concentration,it is important to control properly the concentrations of Cd and O.
Keywords:Cd:O codoped  wurtzite AlN  electronic structure  p-type doping property
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