• 文献标题:   Tight-binding approach to penta-graphene
  • 文献类型:   Article
  • 作  者:   STAUBER T, BELTRAN JI, SCHLIEMANN J
  • 作者关键词:  
  • 出版物名称:   SCIENTIFIC REPORTS
  • ISSN:   2045-2322
  • 通讯作者地址:   CSIC
  • 被引频次:   15
  • DOI:   10.1038/srep22672
  • 出版年:   2016

▎ 摘  要

We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the pi-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 Gamma-point.