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|a 10.1021/acs.chemmater.3c03257
|2 doi
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|a eng
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|a Li, Ke
|e verfasserin
|4 aut
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|a Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide
|b F-Doped Sb2O5
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|c 2024
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 03.04.2024
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Authors. Published by American Chemical Society.
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|a Transparent conducting oxides (TCOs) possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. However, their heavy dependence on a small number of established materials limits the range of devices that they can support. The discovery and development of additional wide bandgap oxides that can be doped to exhibit metallic-like conductivity are therefore necessary. In this work, we use hybrid density functional theory to identify a binary Sb(V) system, Sb2O5, as a promising TCO with high conductivity and transparency when doped with fluorine. We conducted a full point defect analysis, finding F-doped Sb2O5 to exhibit degenerate n-type transparent conducting behavior. The inherently large electron affinity found in antimony oxides also widens their application in organic solar cells. Following our previous work on zinc antimonate, this work provides additional support for designing Sb(V)-based oxides as cost-effective TCOs for a broader range of applications
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|a Journal Article
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|a Willis, Joe
|e verfasserin
|4 aut
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|a Kavanagh, Seán R
|e verfasserin
|4 aut
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|a Scanlon, David O
|e verfasserin
|4 aut
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 36(2024), 6 vom: 26. März, Seite 2907-2916
|w (DE-627)NLM098194763
|x 0897-4756
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|g volume:36
|g year:2024
|g number:6
|g day:26
|g month:03
|g pages:2907-2916
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|u http://dx.doi.org/10.1021/acs.chemmater.3c03257
|3 Volltext
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