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 structure and optical properties of ZnO are calculated in different Al doping. The effects of Al doping on the crystal structure, band structure, density of state and optical properties are analysed by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on density function theory(DFT). The calculated results reveal that there are lots of carriers in the bottom of conduction bands due to the donor doping, which improve greatly the conductivity of the Al-doped system, and the Fermi level moves into conduction bands(CBs). Moreover, the optical band gap is broadened and moves towards lower energy. The optical transmittance of Al doped AZO is as high as 85% in the visible region, the UV absorption edge is blue shifted greatly with increasing Al doping concentration. All calculated results showe that the AZO materials can be used as excellent transparent conducting films.