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《Acta Physica Sinica》 2010-02
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Theoretical analysis on the improvement of p-type ZnO by B-N codoping

Deng Bei Sun Hui-Qing Guo Zhi-You Gao Xiao-Qi(Institute of Opto-Electronic Materials and Technology,South China Normal University,Guangzhou 510631,China)  
The formation of B defect,the crystal structure,formation energies,density of states and electronic structure of B-N codoped ZnO were studied using first-principles pseudo-potential approach of the plane wave based upon the density functional theory(DFT).The study reveals that most of the B atom will present in as-doped ZnO in the form of B Zn ,which could result in the shrinkage of ZnO unitcell.Compared with N doped ZnO,B-N codoped ZnO has a lower formation energy,correspondingly a higher chemical stability,so its formation is more realizable. Moreover,the acceptor levels of B-N doped ZnO are shallower,resulting in a decreased ionization energy as well as a higher acceptor density.The bonding power of Zn-N is increased in as-doped ZnO,the properties of acceptors are also improved,therefore B-N codoping is expected to be a more efficient way to fabricate p-type ZnO.
【Fund】: 国家自然科学基金(批准号:60877069);; 广东省科技攻关计划(批准号: 2008B010200041 2007A010500011)资助的课题~~
【CateGory Index】: TN304.21
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