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Tight-binding approach to penta-graphene

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Stauber, T. and Beltrán Finez, Juan Ignacio and Schliemann, J. (2016) Tight-binding approach to penta-graphene. Scientific reports, 6 . ISSN 2045-2322

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Official URL: http://dx.doi.org/10.1038/srep22672


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Abstract

We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp2-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp3-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Γ-point.


Item Type:Article
Additional Information:

© 2016 Macmillan Publishers Limited. We thank Félix Yndurain and Paul Wenk for useful discussions. This work has been supported by Spain’s MINECO under grants FIS2013-48048-P and FIS2014-57432-P, by the Comunidad de Madrid under grant S2013/MIT-3007 MAD2D-CM, and by Deutsche Forschungsgemeinschaft via GRK 1570. JIB thanks the ERC starting Investigator Award, grant #239739 STEMOX.

Uncontrolled Keywords:Initio molecular-dynamics; Carbon; Scattering; Graphite; Model.
Subjects:Sciences > Physics > Electricity
Sciences > Physics > Electronics
ID Code:37163
Deposited On:26 Apr 2016 07:48
Last Modified:10 Dec 2018 14:57

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