Graphyne-based carbon allotropes with tunable properties: From Dirac fermion to semiconductor

Diamond and Related Materials

Volumn 41, Issue , 2014, Pages 65-72

  Wang, Aizhu ^a   Li, Linyang ^a   Wang, Xiaopeng ^a   Bu, Hongxia ^a   Zhao, Mingwen ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

Graphyne monolayers; Graphyne multi layers; 3D carbon foams; First principles calculations; Mechanical stability; Tight binding model

Indexed keywords

CARBON FOAM; DISPERSION RELATIONS; FIRST-PRINCIPLES CALCULATION; GRAPHYNE; PARABOLIC DISPERSION; TIGHT BINDING MODEL; TUNABLE ELECTRONIC PROPERTIES; VISIBLE LIGHT REGION;

CALCULATIONS; DISPERSIONS; ELECTRONIC PROPERTIES; FOAMS; GRAPHENE; MECHANICAL STABILITY; MOLECULAR SIEVES; QUANTUM THEORY;

THREE DIMENSIONAL;

EID: 84888589716     PISSN: 09259635     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.diamond.2013.10.009     Document Type: Article

References (46)

1. W. Krätschmer, L.D. Lamb, K. Fostiropoulos, and D.R. Huffman Solid C60: a new form of carbon Nature 347 1990 354
2. H.W. Kroto, J.R. Heath, S.C. O'Brien, R.F. Curl, and R.E. Smalley C60: buckminsterfullerene Nature 318 1985 162
3. S. Iijima Helical microtubules of graphitic carbon Nature 354 1991 56
4. T.W. Ebbesen, and P.M. Ajayan Large-scale synthesis of carbon nanotubes Nature 358 1992 220
5. D. Tasis, N. Tagmatarchis, A. Bianco, and M. Prato Chemistry of carbon nanotube Chem. Rev. 106 2006 1105 1136
6. X. Li, W. Cai, J. An, S. Kim, J. Nah, D. Yang, R. Piner, A. Velamakanni, I. Jung, E. Tutuc, S.K. Banerjee, L. Colombo, and R.S. Ruoff Large-area synthesis of high-quality and uniform graphene films on copper foils Science 324 2009 1312
7. S. Bae, H. Kim, Y. Lee, X. Xu, J. Park, Y. Zheng, J. Balakrishnan, T. Lei, H.R. Kim, Y.I. Song, Y.-J. Kim, K.S. Kim, B.O. Zyilmaz, J.-H. Ahn, B.H. Hong, and S. Iijima Roll-to-roll production of 30-inch graphene films for transparent electrodes Nat. Nanotechnol. 5 2010 574 578
8. K.S. Kim, Y. Zhao, H. Jang, S.Y. Lee, J.M. Kim, K.S. Kim, J.H. Ahn, P. Kim, J.Y. Choi, and B.H. Hong Large-scale pattern growth of graphene films for stretchable transparent electrodes Nature 457 2009 706
9. Q. Yu, L.A. Jauregui, W. Wu, R. Colby, J. Tian, Z. Su, H. Cao, Z. Liu, D. Pandey, D. Wei, T.F. Chung, P. Peng, N.P. Guisinger, E.A. Stach, J. Bao, S.-S. Pei, and Y.P. Chen Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition Nat. Mater. 10 2011 443
10. M.M. Haley Synthesis and properties of annulenic subunits of graphyne and graphdiyne nanoarchitectures Pure Appl. Chem. 80 2008 519
11. R.M. Minyaev, and V.E. Avakyan Supertetrahedrane - a new possible carbon allotrope Dokl. Chem. 434 2010 253
12. E. Falcao, and F. Wudl Review carbon allotropes: beyond graphite and diamond J. Chem. Technol. Biotechnol. 82 2007 524
13. A. Hirsch The era of carbon allotropes Nat. Mater. 9 2010 868
14. 2 and sp atoms J. Chem. Phys. 87 1987 6687
15. V.R. Coluci, S.F. Braga, S.B. Legoas, D.S. Galvao, and R.H. Baughman Families of carbon nanotubes: graphyne-based nanotubes Phys. Rev. B 68 2003 035430
16. F. Diederich Carbon scaffolding: building acetylenic all-carbon and carbon-rich compounds Nature 369 1994 199
17. U.H.F. Bunz, Y. Rubin, and Y. Tobe Polyethynylated cyclic π-systems: scaffoldings for novel two and three-dimensional carbon networks Chem. Soc. Rev. 28 1999 107 119
18. J.-M. Ducere, C. Lepetit, and R. Chauvin Carbo-graphite: structural, mechanical, and electronic properties J. Phys. Chem. C. 117 2013 21671 21681
19. N. Narita Optimized geometries and electronic structures of graphyne and its family Phys. Rev. B 58 1998 11009 11014 (Pubitemid 128481782)
20. 2 hybridized carbon network: the case of graphyne J. Phys. Chem. C 115 2011 8845 8850
21. H.Y. Zhang, M.W. Zhao, H.X. Bu, X.J. He, M. Zhang, L.X. Zhao, and Y.H. Luo Ultra-high hydrogen storage capacity of Li-decorated graphyne: a first-principles prediction J. Appl. Phys. 112 2012 084305
22. H.X. Bu, M.W. Zhao, H.Y. Zhang, X.P. Wang, Y. Xi, and Z.H. Wang Isoelectronic doping of graphdiyne with boron and nitrogen: stable configurations and band gap modification J. Phys. Chem. A 116 2012 3934
23. G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, and D. Zhu Architecture of graphdiyne nanoscale films Chem. Commun. 46 2010 3256 3258
24. G. Luo, X. Qian, H. Liu, R. Qin, J. Zhou, L. Li, Z. Gao, E. Wang, and S. Nagase Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: theory and experiment Phys. Rev. B 84 2011 075439
25. Y. Jiao, A.J. Du, M. Hankel, Z.H. Zhu, V. Rudolph, and S.C. Smith Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification Chem. Commun. 47 2011 11843
26. D. Malko, C. Neiss, F. Viñes, and A. Görling Competition for graphene: graphynes with direction-dependent Dirac cones Phys. Rev. Lett. 108 2012 086804
27. G. Kresse, and J. Furthmuller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 1996 15
28. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys. Rev. B 49 1994 14251
29. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865
30. J. Heyd, G.E. Scuseria, and M.J. Ernzerhof Hybrid functionals based on a screened Coulomb potential Chem. Phys. 118 2003 8207
31. R.A. Andrievski Superhard materials based on nanostructured high-melting point compounds: achievements and perspectives Int. J. Refract. Met. Hard Mater. 19 2001 447 452 (Pubitemid 33126118)
32. H.X. Bu, M.W. Zhao, Y. Xi, X.P. Wang, H. Peng, C.L. Wang, and X.D. Liu Is yne-diamond a super-hard material? Europhys. Lett. 100 2012 56003
33. S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 27 2006 1787
34. I. Lobato, and B. Partoens Multiple Dirac particles in AA-stacked graphite and multilayers of graphene Phys. Rev. B 83 2011 165429
35. J.B. Oostinga, H.B. Heersche, X.L. Liu, A.F. Morpurgo, and L.M.K. Vandersypen Gate-induced insulating state in bilayer graphene devices Nat. Mater. 7 2007 151 157 (Pubitemid 351161346)
36. M. Salehpour, and S. Satpathy Comparison of electron bands of hexagonal and cubic diamond Phys. Rev. B 41 1990 3048 3052
37. F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian Hardness of covalent crystals Phys. Rev. Lett. 91 2003 015502
38. R. Hill The elastic behaviour of a crystalline aggregate Proc. Phys. Soc. A 65 1952 349 350
39. X.Q. Chen, H. Niu, D. Li, and Y.Y. Li Modeling hardness of polycrystalline materials and bulk metallic glasses Intermetallics 19 2011 1275 1281
40. Z.S. Zhao, B. Xu, L.M. Wang, X.-F. Zhou, J.L. He, Z.Y. Liu, H.T. Wang, and Y.J. Tian Three dimensional carbon-nanotube ACS Nano 5 2011 7226 7234
41. S.F. Pugh Relations between the elastic moduli and the plastic properties of polycrystalline pure metals Philos. Mag. 45 1954 823 843
42. D. Prezzi, D. Varsano, A. Ruini, A. Marini, and E. Molinari Optical properties of graphene nanoribbons: the role of many-body effects Phys. Rev. B 77 2008 041404
43. M. Ezawa Peculiar width dependence of the electronic properties of carbon nanoribbons Phys. Rev. B 73 2006 045432
44. V. Barone, O. Hod, and G.E. Scuseria Electronic structure and stability of semiconducting graphene nanoribbons Nano Lett. 6 2006 2748
45. 3 Phys. Rev. B 62 2000 8828 8834 (Pubitemid 32367348)
46. M.Q. Cai, Z. Yin, and M.S. Zhang First-principles study of optical properties of barium titanate Appl. Phys. Lett. 83 2003 2805 2807