中文摘要：

利用P型透明导电氧化物CuYO2实现全透明光电材料是目前深入研究的热点，其中的关键问题是如何通过掺杂改善CuYO2的性能。文中利用基于第一性原理的广义梯度近似方法研究Ⅱ族和Ⅳ族掺杂元素在CuYO2的作用机理。结果表明，Ⅱ族元素对Y原子的替位掺杂能改善材料CuYO2的P型导电性能，其中Mg元素的掺杂还不会引起材料内部的晶格变化，Ⅳ族元素的掺杂对CuYO2材料的导电性能改善作用不大。文中从微观角度分析CuYO2材料的掺杂机理，其结果将对设计理想的P型和N型透明导电材料CuYO2有着重要的指导意义。

英文摘要：

Recently, it becomes a hot research topic to use P-type conductive oxide CuYO2 as total transparent optoelectronic materials. The key question is how to improve the electric and optical prop- erties of CuYO2 by doping method. In this paper, the doping mechanism of CuYO2 was studied by first-principles method based on the density functional theory. The results show that group II ele- ments substituting for Y can improve the P-type conductivity of CuYO2 and Mg doping can not result in big relaxation in bulk materials. In addition, the doping of group IV elements has no obvious role in improving the conductivity of CuYO2. The doping mechanism of CuYO2was analysed from a mi croscopic perspective, and this can be a guide for preparing high quality N-type and p-type CuYO2 transparent conductive materials.