氧化锌p型共掺杂精细结构的第一性原理研究

First-principles Calculation on Codoping Structure of p-type ZnO

计算了ZnO材料p型掺杂精细结构,分析了p型掺杂ZnO晶体的电子结构、电荷布局、电子态密度、差分电荷。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。计算结果表明:掺杂Ⅴ族元素(N、P、As、In)的氧化锌材料在能隙中引入了深受主能级,载流子(空穴)局域于价带顶附近。而利用加入激活施主的共掺杂技术的计算结果却表明,受主能级向低能方向移动,形成了浅受主能级。同时,受主能级带变宽,非局域化特征明显。

The electronic structure was calculated in the doping of p-type ZnO, and the electronic structure, mulliken population, density of state and the difference charge density were studied. It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory（DFT）. The calculated conclusions were revealed that ZnO material of doping the V serial （N, P, As, Sb） caused formation of deep N acceptor levels in the band gapand the carriers （hole） were localized near the top of the valence band. But the codoping calculation conclusions were revealed that the acceptor level shifted toward the lower-energy region and formed shallow acceptor level, which was boarded and showed delocalized characters.