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)
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 ; 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 |
| URL / URN: | http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1 |
| 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 |
| Identification Number: | doi:10.1063/1.3467780 |
| 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) > 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 |
| Last Modified: | 25 Mar 2015 22:29 |
| 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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