title: High throughput first-principles calculations of bixbyite oxides for TCO applications.
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.
authors.affiliation: CMT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium. nasrin.sarmadian@uantwerpen.be.
authors.forename: Nasrin
authors.initials: N
authors.lastname: Sarmadian
authors.forename: Rolando
authors.initials: R
authors.lastname: Saniz
authors.forename: Bart
authors.initials: B
authors.lastname: Partoens
authors.forename: Dirk
authors.initials: D
authors.lastname: Lamoen
authors.forename: Kalpana
authors.initials: K
authors.lastname: Volety
authors.forename: Guido
authors.initials: G
authors.lastname: Huyberechts
authors.forename: Johan
authors.initials: J
authors.lastname: Paul