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采用第一性原理平面波赝势方法和广义梯度近似计算了ZnO与(Zn,Al)O的电子结构.结合分子轨道理论,从原子布居、键布居、能带结构和态密度角度分析了掺Al前后ZnO的成键情况及对电子间相互作用的影响.利用第一性原理计算结果理论推导计算了(Zn,Al)O的载流子浓度并进一步分析了ZnO电导率的变化情况.与实验结果比较可知,掺Al后ZnO载流子浓度增加,并且ZnO的电导率比未掺杂时有了显著的提高.
The electronic structures of ZnO and (Zn, Al) O are calculated by first-principles plane-wave pseudopotential method and generalized gradient approximation. Combined with molecular orbital theory, the atomic population, bond population, energy band structure and state density The bonding of ZnO before and after doping with Al and its effect on the interaction between electrons were investigated by using first-principles calculation theory. The carrier concentration of (Zn, Al) O was calculated and the change of ZnO conductivity was further analyzed. Compared with the experimental results, it can be seen that ZnO carrier concentration increases after Al is doped, and the electrical conductivity of ZnO is significantly improved than that of undoped ZnO.