Ágoston, Péter ; Körber, Christoph ; Klein, Andreas ; Puska, Martti J. ; Nieminen, Risto M. ; Albe, Karsten (2021):
Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology. (Publisher's Version)
In: Journal of Applied Physics, 108 (5), AIP Publishing, ISSN 0021-8979, e-ISSN 1089-7550,
DOI: 10.26083/tuprints-00019925,
[Article]
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| Item Type: | Article |
|---|---|
| Origin: | Secondary publication service |
| Status: | Publisher's Version |
| 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 |
| Journal volume: | 108 |
| Number: | 5 |
| Publisher: | AIP Publishing |
| Collation: | 6 Seiten |
| Classification DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik |
| Divisions: | 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 > C - Modelling > Subproject C3: Microscopic investigations into defect agglomeration and its effect on the mobility of domain walls |
| Date Deposited: | 17 Nov 2021 13:17 |
| Last Modified: | 17 Nov 2021 13:17 |
| DOI: | 10.26083/tuprints-00019925 |
| Corresponding Links: | |
| URN: | urn:nbn:de:tuda-tuprints-199252 |
| URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/19925 |
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