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

T. Cerqueira, S. Lin, M. Amsler, S. Goedecker, S. Botti, M. Marques

Chemistry of Materials, 27, 4562–4573, (2015)

DOI: 10.1021/acs.chemmater.5b00716

Download: BibTEX

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.

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