Title
High throughput first-principles calculations of bixbyite oxides for TCO applications
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Volume/pages
16(2014) :33 , p. 17724-17733
ISSN
1463-9076
ISI
000341064800041
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
E-info
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