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

Authors: T.F.T. Cerqueira, Sun Lin, M. Amsler, S. Goedecker, S. Botti, and M.A.L. Marques

Ref.: Chem. Mater. 27, 4562-4573 (2015)

Abstract: 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 to conclude that structural prediction combined with high-throughput approaches is a viable approach to contribute to the discover of new materials for specific applications.

This work was the subject of news article in Chemical and Engineering News.

Citations: 38 (Google scholar)

DOI: 10.1021/acs.chemmater.5b00716

Bibtex:

@article{Cerqueira_2015,
	doi = {10.1021/acs.chemmater.5b00716},
	url = {https://doi.org/10.1021%2Facs.chemmater.5b00716},
	year = 2015,
	month = {jun},
	publisher = {American Chemical Society ({ACS})},
	volume = {27},
	number = {13},
	pages = {4562--4573},
	author = {Tiago F. T. Cerqueira and Sun Lin and Maximilian Amsler and Stefan Goedecker and Silvana Botti and Miguel A. L. Marques},
	title = {Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction},
	journal = {Chemistry of Materials}
}