计算了不同Al掺杂浓度下ZnO体系电子结构和光学属性。分析了掺杂对AZO(ZnO:Al)晶体结构、能带,态密度、光学性质的影响,所有计算都是基于密度泛函理论框架下的第一原理平面波赝势方法。计算结果表明:Al掺杂ZnO在导带底引入了大量由掺杂原子贡献的导电载流子,明显提高了体系的电导率,费米能级进入导带。同时,光学性质的计算表明光学带隙明显展宽,且向低能方向漂移;AZO透明导电材料的光学透过率在可见光范围内高达85%,紫外吸收限随着掺杂浓度的增加而发生蓝移。所有计算表明AZO材料可作为优良的透明导电薄膜材料。 The electronic structures and optical properties of ZnO system at different Al doping concentrations were calculated. The effects of doping on the crystal structure, energy band, density of states and optical properties of AZO (ZnO: Al) crystal were analyzed. All the calculations were based on the first principle plane wave pseudopotential method in the framework of density functional theory. The results show that Al doped ZnO introduces a large amount of conductive carriers contributed by doping atoms at the bottom of the conduction band, which obviously increases the conductivity of the system. The Fermi level enters the conduction band. At the same time, the calculation of optical properties shows that the optical band gap broadens obviously and drifts toward low energy. The optical transmittance of AZO transparent conductive material is as high as 85% in the visible range and the UV absorption band shifts blue with the increase of doping concentration . All calculations show that AZO materials can be used as excellent transparent conductive thin film materials.