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Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide

Agoston, Peter and Erhart, Paul and Klein, Andreas and Albe, Karsten (2009):
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
In: Journal of Physics: Condensed Matter, pp. 455801-1, 21, (45), ISSN 0953-8984,
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/],
[Article]

Abstract

Intrinsic point defects in indium oxide, including vacancies, interstitials as well as antisites, are studied by means of first-principles calculations within density functional theory using the generalized gradient approximation together with on-site corrections. Finite-size effects are corrected by an extrapolation procedure in order to obtain defect formation energies at infinite dilution. The results show that all intrinsic donor defects have shallow states and are capable of producing free electrons in the conduction band. This applies in particular to the oxygen vacancy. Since it has also a low formation energy, we find that the oxygen vacancy should be the major donor in this material explaining the n-type conductivity as well as the non-stoichiometry of indium oxide. In addition, we show that there are a wealth of oxygen dumbbell-like defects which are thermodynamically relevant under oxidizing conditions. Finally, we discuss defect induced changes of the electronic structure.

Item Type: Article
Erschienen: 2009
Creators: Agoston, Peter and Erhart, Paul and Klein, Andreas and Albe, Karsten
Title: Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide
Language: English
Abstract:

Intrinsic point defects in indium oxide, including vacancies, interstitials as well as antisites, are studied by means of first-principles calculations within density functional theory using the generalized gradient approximation together with on-site corrections. Finite-size effects are corrected by an extrapolation procedure in order to obtain defect formation energies at infinite dilution. The results show that all intrinsic donor defects have shallow states and are capable of producing free electrons in the conduction band. This applies in particular to the oxygen vacancy. Since it has also a low formation energy, we find that the oxygen vacancy should be the major donor in this material explaining the n-type conductivity as well as the non-stoichiometry of indium oxide. In addition, we show that there are a wealth of oxygen dumbbell-like defects which are thermodynamically relevant under oxidizing conditions. Finally, we discuss defect induced changes of the electronic structure.

Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 21
Number: 45
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
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 > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > D - Component properties
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > D - Component properties > Subproject D3: Function and fatigue of oxide electrodes in organic light emitting diodes
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 02 Mar 2012 13:00
Official URL: http://iopscience.iop.org/0953-8984/21/45/455801/
Additional Information:

SFB 595 Cooperation C2, D3

Identification Number: doi:10.1088/0953-8984/21/45/455801
Funders: We acknowledge the financial support through the Sonderforschungsbereich 595 ‘Fatigue of functional materials’ of the Deutsche Forschungsgemeinschaft., Moreover, this work was made possible by grants for computing time on HHLR supercomputers at HRZ (TU-Darmstadt) and JSC at FZ-Jülich.
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