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Title
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High throughput first-principles calculations of bixbyite oxides for TCO applications
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Author
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Abstract
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| We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
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Language
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English
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Source (journal)
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Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
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Publication
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Cambridge
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The Royal Society of Chemistry
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2014
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ISSN
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1463-9076
[print]
1463-9084
[online]
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DOI
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10.1039/C4CP02788D
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Volume/pages
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16
:33
(2014)
, p. 17724-17733
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ISI
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000341064800041
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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