Tight-binding approach to penta-graphene

被引:40
|
作者
Stauber, T. [1 ]
Beltran, J. I. [1 ,2 ,3 ,4 ]
Schliemann, J. [5 ]
机构
[1] CSIC, Inst Ciencia Mat Madrid, Plaza Murillo 2, E-28049 Madrid, Spain
[2] Univ Complutense Madrid, GFMC, E-28040 Madrid, Spain
[3] Univ Complutense Madrid, Inst Pluridisciplinar, Dept Fis Aplicada 3, E-28040 Madrid, Spain
[4] IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain
[5] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany
来源
SCIENTIFIC REPORTS | 2016年 / 6卷
关键词
INITIO MOLECULAR-DYNAMICS;
D O I
10.1038/srep22672
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
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.
引用
收藏
页数:8
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