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

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2009
Major/Subject
Mcode
Degree programme
Language
en
Pages
245501/1-4
Series
Physical Review Letters, Volume 103, Issue 24
Abstract
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.
Description
Keywords
transparent conducting oxides, n-type doping, native defects, hybrid-functional scheme
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Citation
Ágoston, Péter & Albe, Karsten & Nieminen, Risto M. & Puska, Martti J. 2009. Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO. Physical Review Letters. Volume 103, Issue 24. 245501/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.103.245501.