The crystal structure of p-type transparent conductive oxide CuBO2

Cerqueira, Tiago F. T. and Sarmiento-Perez, Rafael and Trani, Fabio and Amsler, Maximilian and Goedecker, Stefan and Marques, Miguel A. L. and Botti, Silvana. (2013) The crystal structure of p-type transparent conductive oxide CuBO2. Mrs Communications, 3 (3). pp. 157-160.

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Official URL: https://edoc.unibas.ch/76336/

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We employed ab initio global structural prediction algorithms to obtain the ground-state structure of CuBO2 This is a very promising p-type transparent conductive oxide that was synthesized recently, and thought to belong to the delafossite family. We proved that the true ground state is certainly not the delafossite structure, and that the most promising candidate is a low symmetry monoclinic phase. This is still a layered structure, but with boron and copper having a different coordination with respect to the delafossite phase.
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:Cambridge University Press
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:21 Apr 2020 10:00
Deposited On:21 Apr 2020 10:00

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