High throughput first-principles calculations of bixbyite oxides for TCO applications

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 minim...

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 16; no. 33; pp. 17724 - 17733
Main Authors Sarmadian, Nasrin, Saniz, Rolando, Partoens, Bart, Lamoen, Dirk, Volety, Kalpana, Huyberechts, Guido, Paul, Johan
Format Journal Article
LanguageEnglish
Published England 07.09.2014
Subjects
Conduction
Criteria
Density functional theory
Mathematical analysis
Oxides
Phase stability
Physical chemistry
Screening
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Summary: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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ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/C4CP02788D