摘要
采用基于密度泛函理论的第一性原理赝势法计算了本征ZnO、N掺杂、Li掺杂以及Li、N共掺杂ZnO的能带结构、电子态密度和差分电荷分布。计算结果表明:N掺杂的受主能级局域性较强,导致N溶解度较低,Li替位原子受主能级较浅,但是会受到Li间隙原子的补偿。Li、N共同掺入时,NO-LiZn复合受主结构并不是ZnO的主要P型来源,NO受主可以与间隙原子Lii形成NO-Lii结构,该结构可促进N的掺入,并抑制Lii施主的补偿效应,因而对实现ZnO的P型非常有利。
A method using first-principles and pseudopotentials based on density functional theory was applied to calculate the bandstructure,electronic state density as well as difference charge density of pure,N-doped,Li-doped and Li-N codoped ZnO.The calculations indicate that N acceptor levels are highly localized,which lead to a poor incorporation of N.Li substitutions produce shallow acceptor levels,which unfortunately are more likely to be compensated by Li interstitials.In the Li-N co-doping situation,NO-LiZn complexes are not main factors lead to P-type, No acceptors tend to form No-Lii complexes with Li interstitials, these complexes can improve the incorporation of N atoms and suppress the compensation of Lii donors, which are very beneficial for P-type convertion.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2009年第6期896-901,共6页
Journal of Materials Science and Engineering
基金
国家自然科学基金资助项目(50602018)
广东省自然科学基金资助项目(06025083)
