Tight-binding approach to penta-graphene

被引:0
作者
T. Stauber
J. I. Beltrán
J. Schliemann
机构
[1] Instituto de Ciencia de Materiales de Madrid,Departamento de Física Aplicada III
[2] CSIC,undefined
[3] GFMC and Instituto Pluridisciplinar,undefined
[4] Universidad Complutense de Madrid,undefined
[5] IMDEA Materials Institute,undefined
[6] C/Eric Kandel 2,undefined
[7] 28906 Getafe,undefined
[8] Madrid,undefined
[9] Spain ,undefined
[10] Institute for Theoretical Physics,undefined
[11] University of Regensburg,undefined
来源
Scientific Reports | / 6卷
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摘要
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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