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Issue 33, 2014
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High throughput first-principles calculations of bixbyite oxides for TCO applications

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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.

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

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Submitted
25 Jun 2014
Accepted
07 Jul 2014
First published
07 Jul 2014

Phys. Chem. Chem. Phys., 2014,16, 17724-17733
Article type
Paper
Author version available

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

N. Sarmadian, R. Saniz, B. Partoens, D. Lamoen, K. Volety, G. Huyberechts and J. Paul, Phys. Chem. Chem. Phys., 2014, 16, 17724
DOI: 10.1039/C4CP02788D

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