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基于密度泛函理论(density functional theory),采用第一性原理平面波超软赝势法,研究了纤锌矿AlN,Zn掺杂和Zn,O共掺杂AlN的晶体结构、能带、电子态密度、差分电荷分布及电荷布居数.计算结果表明:Zn,O共掺杂方法中引入激活施主O原子,能使受主能级向低能方向移动,形成了浅受主能级.同时,受主能带变宽、非局域化特征明显、从而提高了Zn原子的掺杂浓度和系统的稳定性.Zn,O共掺杂更有利于获得p型AlN.
Based on the density functional theory, the first-principle plane-wave super soft pseudopotential method was used to study the crystal structure, energy band and electronic states of wurtzite AlN and Zn doping and Zn and O co-doping AlN Density, differential charge distribution and charge population.The calculated results show that the introduction of activated donor O atoms in the Zn and O co-doping method can make the acceptor level shift to low energy and form a shallow acceptor level.In addition, The acceptor band widens and the nonlocalization is obvious, which increases the doping concentration of Zn atoms and the stability of the system. Zn and O co-doping is more conducive to the p-type AlN.