物理学报Issue(16)：1-8,8.DOI:10.7498/aps.62.167701
Ag-N共掺p型ZnO的第一性原理研究*
First-principles study of Ag-N dual-doped p-type ZnO*
摘要
Abstract
The formation energies and ionization energies of Ag-N dual-doped ZnO and interstitial N and H monodoped ZnO:(Ag,N) are investigated from the firstprinciples pseudo-potential approach based on density functional theory. It is found that AgZn-NO accepter pair has lower formation energy and ionization energy than Ag-N related to acceptor clusters, which demonstrates that the p-type conductivity of Ag-N dual-doped ZnO system is mainly attributed to the formation of the accepter pairs. Moreover, when ZnO:(Ag,N) system has additional N atoms in some interstitial sites of ZnO crystal, interstitial N atom and AgZn-NO accepter pair prefer to bind together to form AgZn-(N2)O donor complex which lowers doping efficiency, which is not conducive to p-type conductivity. For H doping in the ZnO:(Ag,N) system, the interstitial H atoms also prefer to bind to the AgZn-NO accepter pair, forming acceptor-donor-acceptor (AgZn-Hi-NO) triplet, which not only enhances the incorporation of acceptors (AgZn-NO) but also gives rise to a shallower acceptor level in the band gap in p-type ZnO crystal. Thus, it is suggested that H-assisted Ag-N codoping is an effective method of p-type doping in ZnO.关键词
p型ZnO/缺陷形成能/受主离化能/第一性原理Key words
p-type ZnO/defect formation energy/acceptor ionization energy/first principles引用本文复制引用
李万俊,方亮,秦国平,阮海波,孔春阳,郑继,卞萍,徐庆,吴芳..Ag-N共掺p型ZnO的第一性原理研究*[J].物理学报,2013,(16):1-8,8.基金项目
国家自然科学基金(批准号:11075314,50942021,11247316,11247317)和重庆市自然科学基金(批准号:2011BA4031,2013jjB0023)资助的课题.Project supported by the National Natural Science Foundation of China (Grant Nos.11075314,5094202,111247316,11247317) and the Natural Science Foundation of Chongqing City, China (Grant Nos.2011BA4031,2013jjB0023) （批准号:11075314,50942021,11247316,11247317）
