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Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology

Agoston, Peter and Koerber, Christoph and Klein, Andreas and Puska, Martti J. and Nieminen, Risto M. and Albe, Karsten (2010):
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
In: Journal of Applied Physics, pp. 053511, 108, (5), ISSN 00218979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1],
[Article]

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Abstract

The intrinsic n-type doping limits of tin oxide (SnO2) and indium oxide (In2O3) are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO2 allows for a higher n-type doping level than In2O3. While n-type doping is intrinsically limited by compensating acceptor defects in In2O3, the experimentally measured lower conductivities in SnO2-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO2 higher conductivities similar to In2O3 should be attainable.

Item Type: Article
Erschienen: 2010
Creators: Agoston, Peter and Koerber, Christoph and Klein, Andreas and Puska, Martti J. and Nieminen, Risto M. and Albe, Karsten
Title: Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology
Language: English
Abstract:

The intrinsic n-type doping limits of tin oxide (SnO2) and indium oxide (In2O3) are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO2 allows for a higher n-type doping level than In2O3. While n-type doping is intrinsically limited by compensating acceptor defects in In2O3, the experimentally measured lower conductivities in SnO2-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO2 higher conductivities similar to In2O3 should be attainable.

Journal or Publication Title: Journal of Applied Physics
Volume: 108
Number: 5
Uncontrolled Keywords: ab initio calculations, density functional theory, electrical conductivity, indium compounds, semiconductor doping, semiconductor materials, tin compounds
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
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 > Subproject D3: Function and fatigue of oxide electrodes in organic light emitting diodes
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 > D - Component properties
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 12 Apr 2014 15:20
Official URL: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1
Additional Information:

SFB 595 Cooperation C2, D3

Identification Number: doi:10.1063/1.3467780
Funders: We acknowledge the financial support through the Sonderforschungsbereich 595 “Fatigue of functional materials” of the Deutsche Forschungsgemeinschaft and the Academy of Finland through the center of Excellence Program �2006–2011�., Moreover, this work was made possible by grants for computing time at CSC computing facilities in Espoo, Finland, and FZ-Juelich., We also acknowledge financial support through a bilateral travel program funded by the German foreign exchange server �DAAD�.
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