Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface

Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2013) Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface. Physical Review Letters, 111 (13). p. 136101.

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Official URL: https://edoc.unibas.ch/73851/

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Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the alpha-boron (111) surface. Novel reconstruction geometries were identified and carefully characterized in terms of structural and electronic properties. Our calculations predict the formation of a planar, monolayer sheet at the surface, which is responsible for conductive surface states. Furthermore, the isolated boron sheet is shown to be the ground state 2D structure in vacuum at a hole density of eta = 1/5 and is therefore a potential candidate as a precursor for boron nanostructures.
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 Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:10
Deposited On:22 Apr 2020 12:10

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