Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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6
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Journal of Applied Physics, Volume 108, issue 5, pp. 1-6
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.Description
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Agoston, P, Körber, C, Klein, A, Puska, M J, Nieminen, R M & Albe, K 2010, 'Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology', Journal of Applied Physics, vol. 108, no. 5, 053511, pp. 1-6. https://doi.org/10.1063/1.3467780