Tight-binding approach to penta-graphene

被引:41
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
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页数:8
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共 32 条
[1]   The electronic properties of graphene [J].
Castro Neto, A. H. ;
Guinea, F. ;
Peres, N. M. R. ;
Novoselov, K. S. ;
Geim, A. K. .
REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162
[2]   Colloquium:: Light scattering by particle and hole arrays [J].
de Abajo, F. J. Garcia .
REVIEWS OF MODERN PHYSICS, 2007, 79 (04) :1267-1290
[3]   Quantum of optical absorption in two-dimensional semiconductors [J].
Fang, Hui ;
Bechtel, Hans A. ;
Plis, Elena ;
Martin, Michael C. ;
Krishna, Sanjay ;
Yablonovitch, Eli ;
Javey, Ali .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2013, 110 (29) :11688-11691
[4]   Effect of assisted hopping on the formation of local moments in magnetic impurities and quantum dots [J].
Guinea, F .
PHYSICAL REVIEW B, 2003, 67 (19)
[5]   Flat bands in the Weaire-Thorpe model and silicene [J].
Hatsugai, Y. ;
Shiraishi, K. ;
Aoki, H. .
NEW JOURNAL OF PHYSICS, 2015, 17
[6]   ELECTRON-HOPPING AND HOLE-HOPPING AMPLITUDES IN A DIATOMIC MOLECULE [J].
HIRSCH, JE .
PHYSICAL REVIEW B, 1993, 48 (05) :3327-3339
[7]   HOLE SUPERCONDUCTIVITY IN OXIDES - A 2-BAND MODEL [J].
HIRSCH, JE ;
MARSIGLIO, F .
PHYSICAL REVIEW B, 1991, 43 (01) :424-434
[8]   HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].
IIJIMA, S .
NATURE, 1991, 354 (6348) :56-58
[9]   Structural (n, m) determination of isolated single-wall carbon nanotubes by resonant Raman scattering [J].
Jorio, A ;
Saito, R ;
Hafner, JH ;
Lieber, CM ;
Hunter, M ;
McClure, T ;
Dresselhaus, G ;
Dresselhaus, MS .
PHYSICAL REVIEW LETTERS, 2001, 86 (06) :1118-1121
[10]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186