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• W2228982437 abstract "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 sp 2 -hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp 3 -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." @default.
• W2228982437 created "2016-06-24" @default.
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• W2228982437 date "2016-03-04" @default.
• W2228982437 modified "2023-10-03" @default.
• W2228982437 title "Tight-binding approach to penta-graphene" @default.
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• W2228982437 doi "https://doi.org/10.1038/srep22672" @default.
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