(Zn,Al)O电子结构第一性原理计算及电导率的分析

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. 关键词： 第一性原理 电子结构 电导率 (Zn Al)O

First-principles calculation of electronic structure of (Zn,Al) O and analysis of its conductivity

The electronic structures of ZnO and (Zn,Al)O are investigated by using the first-principles pseudopotential plane wave method in the generalized gradient approximation. The effects of Al doping on the bonding of ZnO and the interaction between electrons are analyzed from atomic population, bond population, energy band and electronic density of states based on the molecular orbital theory. Carrier concentration of (Zn,Al)O is calculated from the first-principles calculations, furthermore the change in ZnO conductivity is analyzed. The carrier concentration and the conductivity of ZnO are increased significantly by Al doped ZnO compared with the experimental results.