Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction

Cerqueira, Tiago F. T. and Lin, Sun and Amsler, Maximilian and Goedecker, Stefan and Botti, Silvana and Marques, Miguel A. L.. (2015) Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction. Chemistry of Materials, 27 (13). pp. 4562-4573.

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Official URL: https://edoc.unibas.ch/73861/

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We use ab initio global structural prediction, and specifically the minima hopping method combined with high-throughput calculations, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M = (Cu, Ag, Au) and X is an element of the periodic table. The choice of this specific set is motivated by the fact that it includes Cu delafossite compounds, which are the best-known p-type transparent conductive oxides. Our calculations identify 81 stable compositions, out of which only 36 are already included in materials databases. We then prescreen these new phases for applications as p-type transparent conductors by calculating their electronic band gap and hole effective masses, finding a few potentially good candidates. These results allow us to conclude that structural prediction combined with high-throughput calculations is a viable approach to contribute to the discovery of new materials for specific applications.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:15 Apr 2020 14:54
Deposited On:15 Apr 2020 14:54

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