Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO

被引：297

作者：

Agoston, Peter ^{[1
]}

Albe, Karsten ^{[1
]}

Nieminen, Risto M. ^{[2
]}

Puska, Martti J. ^{[2
]}

机构：

[1] Tech Univ Darmstadt, Inst Mat Wissensch, D-64287 Darmstadt, Germany

[2] Aalto Univ, Dept Appl Phys, FIN-02015 Helsinki, Finland

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 24期

基金：

芬兰科学院;

关键词：

TOTAL-ENERGY CALCULATIONS; DEFECT STRUCTURE;

D O I：

10.1103/PhysRevLett.103.245501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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