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Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO

Ágoston, Péter and Albe, Karsten and Niemann, Risto M. and Puska, Martti J. (2009):
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
In: Physical Review Letters, pp. 245501(1-4), 103, (24), ISSN 0031-9007, [Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.103.245501],
[Article]

Abstract

We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybridfunctional 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.

Item Type: Article
Erschienen: 2009
Creators: Ágoston, Péter and Albe, Karsten and Niemann, Risto M. and Puska, Martti J.
Title: Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO
Language: English
Abstract:

We present a comparative study of oxygen vacancies in In2O3, SnO2, and ZnO based on the hybridfunctional 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.

Journal or Publication Title: Physical Review Letters
Volume: 103
Number: 24
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
11 Department of Materials and Earth Sciences > Material Science
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 28 Apr 2014 09:05
Official URL: http://dx.doi.org/10.1103/PhysRevLett.103.245501
Additional Information:

SFB 595 C2

Identification Number: doi:10.1103/PhysRevLett.103.245501
Funders: We acknowledge financial support through the SFB 595 of the DFG, DAAD and the Academy of Finland through its Center of Excellence Program (2006–11). , Discussions with Ari P. Seitsonen are acknowledged., This work was made possible by grants for computing time at CSC computing facilities in Espoo, Finland and HHLR Darmstadt as well as FZ Ju¨lich.
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