Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO
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DOI：
10.1103/physrevlett.103.245501
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发表时间：
2009-12-11
影响因子：
8.6
通讯作者：
Puska, Martti J.
中科院分区：
文献类型：
--
作者：
Agoston, Peter;Albe, Karsten;Puska, Martti J.
我们提出了一个比较研究的氧空位在In2O3，SnO2，和ZnO的基础上的密度泛函理论（DFT）的混合功能的方法。对于In2O3和SnO2，我们的结果提供了强有力的证据，浅施主态的氧空位。与DFT中的（半）局域交换相关近似相比，混合泛函方法大大降低了正电荷态的形成能，而中性态的形成能几乎保持不变.的趋势进行了分析，在晶格弛豫能和带隙附近的电子能级的变化。氧空位处浅施主态的存在和由此产生的n型导电性与实验结果一致。这些结果推翻了以前基于标准DFT计算的一些理论解释。
We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybrid-functional method within the density-functional theory (DFT). For In2O3 and SnO2, our results provide strong evidence of shallow donor states at oxygen vacancies. In comparison with the (semi)local exchange-correlation approximations in DFT, the hybrid-functional method strongly lowers the formation energy of the positive charge state and keeps that of the neutral state nearly intact. The trend is analyzed in terms of changes in lattice relaxation energies and in electron energy levels near the band gap. The existence of shallow donor states at oxygen vacancies and the consequent n-type conductivity are in line with experimental findings. The results invalidate some former theoretical interpretations based on standard DFT calculations.