High-throughput search of ternary chalcogenides for p-type transparent electrodes

Shi J, Cerqueira TFT, Cui W, Nogueira F, Botti S, Marques MAL (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Scientific Reports Nature Publishing Group: Open Access Journals - Option B

Book Volume: 7

Article Number: 43179

DOI: 10.1038/srep43179

Abstract

Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. Here we use a high-throughput approach based on density functional theory to find delafossite and related layered phases of composition ABX2, where A and B are elements of the periodic table, and X is a chalcogen (O, S, Se, and Te). From the 15 624 compounds studied in the trigonal delafossite prototype structure, 285 are within 50 meV/atom from the convex hull of stability. These compounds are further investigated using global structural prediction methods to obtain their lowest-energy crystal structure. We find 79 systems not present in the materials project database that are thermodynamically stable and crystallize in the delafossite or in closely related structures. These novel phases are then characterized by calculating their band gaps and hole effective masses. This characterization unveils a large diversity of properties, ranging from normal metals, magnetic metals, and some candidate compounds for p-type transparent electrodes.

Involved external institutions

Université Claude Bernard Lyon 1 (UCB) FR France (FR) Friedrich-Schiller-Universität Jena DE Germany (DE) Universidade de Coimbra PT Portugal (PT) Martin-Luther-Universität Halle-Wittenberg (MLU) DE Germany (DE)

How to cite

APA:

Shi, J., Cerqueira, T.F.T., Cui, W., Nogueira, F., Botti, S., & Marques, M.A.L. (2017). High-throughput search of ternary chalcogenides for p-type transparent electrodes. Scientific Reports, 7. https://doi.org/10.1038/srep43179

MLA:

Shi, Jingming, et al. "High-throughput search of ternary chalcogenides for p-type transparent electrodes." Scientific Reports 7 (2017).

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