Publication: Tight-binding approach to penta-graphene
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2016-03-04
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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.
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© 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.
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