Theoretical prediction of p-type transparent conductivity in Zn-doped TiO2
Theoretical prediction of p-type transparent conductivity in Zn-doped TiO2
复制标题
Zn掺杂TiO2中p型透明导电率的理论预测
DOI：
10.1039/c3cp44031a
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发表时间：
2013-01-01
影响因子：
3.3
通讯作者：
Shao, Guosheng
中科院分区：
文献类型：
--
作者：
Han, Xiaoping;Shao, Guosheng
开发具有优异p型导电特性的透明导电氧化物（TCO）是一项非常困难但又极其重要的工作。在这里，广泛的第一性原理计算的基础上，我们发现第一次潜在的有前途的p型透明导电性在富氧条件下的Zn掺杂的TiO 2。已经做出努力来阐述可能的缺陷的影响和它们与Zn掺杂对p型透明导电性的相互作用。这项工作为基于TiO 2的p型TCO的成本效益开发提供了基本路线图，TiO 2是一种廉价且稳定的大自然资源材料系统。
It is very difficult and yet extremely important to fill the wide technological gap in developing transparent conducting oxides (TCOs) that exhibit excellent p-type conducting characteristics. Here, on the basis of extensive first-principles calculations, we discover for the first time potentially promising p-type transparent conductivity in Zn-doped TiO2 under oxygen rich conditions. Efforts have been made to elaborate the effects of possible defects and their interaction with Zn doping on the p-type transparent conductivity. This work offers a fundamental road map for cost-effective development of p-type TCOs based on TiO2, which is a cheap and stable material system of large natural resources.