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.
In: Journal of Applied Physics, 2010, 108 (5)
doi: 10.26083/tuprints-00019925
Article, Secondary publication, Publisher's Version
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| Item Type: | Article |
|---|---|
| Type of entry: | Secondary publication |
| Title: | Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology |
| Language: | English |
| Date: | 2021 |
| Place of Publication: | Darmstadt |
| Year of primary publication: | 2010 |
| Publisher: | AIP Publishing |
| Journal or Publication Title: | Journal of Applied Physics |
| Volume of the journal: | 108 |
| Issue Number: | 5 |
| Collation: | 6 Seiten |
| DOI: | 10.26083/tuprints-00019925 |
| Corresponding Links: | |
| Origin: | Secondary publication service |
| 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. |
| Status: | Publisher's Version |
| URN: | urn:nbn:de:tuda-tuprints-199252 |
| Classification DDC: | 500 Science and mathematics > 530 Physics |
| 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: | 02 Feb 2023 09:04 |
| URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/19925 |
| PPN: | 504217402 |
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