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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 ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; 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, 108 (5)
doi: 10.1063/1.3467780
Article, Bibliographie

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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 ; Koerber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten
Type of entry: Bibliographie
Title: Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology
Language: English
Date: September 2010
Journal or Publication Title: Journal of Applied Physics
Volume of the journal: 108
Issue Number: 5
DOI: 10.1063/1.3467780
URL / URN: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1
Corresponding Links:
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.

Uncontrolled Keywords: ab initio calculations, density functional theory, electrical conductivity, indium compounds, semiconductor doping, semiconductor materials, tin compounds
Additional Information:

SFB 595 Cooperation C2, D3

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)
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
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
Date Deposited: 12 Apr 2014 15:20
Last Modified: 03 Jul 2024 09:00
PPN:
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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