摘要:
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AIN，Zn掺杂和Zn，O共掺杂AIN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AIN．
Abstract:
The electronic structures of pure, Zn doped, and Zn, O codoped wurtzite AIN are calculated by using first-principles ultrasoft pseudopotential approach to the plane wave based on the density functional theory, and the crystal structure, the energy bands, the electronic density of states, the differential charge distribution and the charge population. The results show that in the Zn, O codoped method, the introduction of active donator, atom O, causes acceptor energy level to shift toward low energy, thereby forming the energy levels of shallow acceptor. At the same time, the energy band widens and nonlocal characteristics become significant, thereby increasing the doping concentration of Zn atoms and the stability of the system. Zn, O codoping is more conducible to obtaining the p-type AIN.
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