Mechanical and electronic properties of graphyne and its family under elastic strain: Theoretical predictions

Journal of Physical Chemistry C

Volumn 117, Issue 28, 2013, Pages 14804-14811

  Yue, Qu ^a   Chang, Shengli ^a   Kang, Jun ^b   Qin, Shiqiao ^a   Li, Jingbo ^b  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

^b INSTITUTE OF SEMICONDUCTORS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENIC LINKAGES; BRILLOUIN ZONES; COMPRESSIVE STRAIN; ELASTIC STRAIN; FIRST-PRINCIPLES CALCULATION; IN-PLANE STIFFNESS; MECHANICAL AND ELECTRONIC PROPERTIES; UNIAXIAL TENSILE;

CALCULATIONS; ELECTRONIC PROPERTIES; ENERGY GAP; OPTOELECTRONIC DEVICES;

TENSILE STRAIN;

EID: 84880536456     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4021189     Document Type: Article

References (49)

1. Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V.; Morozov, S. V.; Geim, A. K. Two-Dimensional Atomic Crystals Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 10451-10453
2. Bolotin, K.; Sikes, K.; Jiang, Z.; Klima, M.; Fudenberg, G.; Hone, J.; Kim, P.; Stormer, H. Ultrahigh Electron Mobility in Suspended Graphene Solid State Commun. 2008, 146, 351-355
3. Zhang, Y.; Tan, Y.-W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berry's Phase in Graphene Nature 2005, 438, 201-204
4. Du, X.; Skachko, I.; Duerr, F.; Luican, A.; Andrei, E. Y. Fractional Quantum Hall Effect and Insulating Phase of Dirac Electrons in Graphene Nature 2009, 462, 192-195
5. 2 and sp Atoms J. Chem. Phys. 1987, 87, 6687-6699
6. Narita, N.; Nagai, S.; Suzuki, S.; Nakao, K. Optimized Geometries and Electronic Structures of Graphyne and Its Family Phys. Rev. B 1998, 58, 11009-11014
7. Coluci, V. R.; Braga, S. F.; Legoas, S. B.; Galvão, D. S.; Baughman, R. H. Families of Carbon Nanotubes: Graphyne-Based Nanotubes Phys. Rev. B 2003, 68, 035430
8. Haley, M. M. Synthesis and Properties of Annulenic Subunits of Graphyne and Graphdiyne Nanoarchitectures Pure Appl. Chem. 2008, 80, 519-532
9. Yoshimura, T.; Inaba, A.; Sonoda, M.; Tahara, K.; Tobe, Y.; Williams, R. V. Synthesis and Properties of Trefoil-Shaped Tris(hexadehydrotribenzo[12] annulene) and Tris(tetradehydrotribenzo[12]annulene) Org. Lett. 2006, 8, 2933-2936
10. Qian, X.; Ning, Z.; Li, Y.; Liu, H.; Ouyang, C.; Chen, Q.; Li, Y. Construction of Graphdiyne Nanowires with High-Conductivity and Mobility Dalton Trans. 2012, 41, 730-733
11. Li, G.; Li, Y.; Liu, H.; Guo, Y.; Li, Y.; Zhu, D. Architecture of Graphdiyne Nanoscale Films Chem. Commun. 2010, 46, 3256-3258
12. Liu, H.; Xu, J.; Li, Y.; Li, Y. Aggregate Nanostructures of Organic Molecular Materials Acc. Chem. Res. 2010, 43, 1496-1508
13. Long, M.; Tang, L.; Wang, D.; Li, Y.; Shuai, Z. Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions ACS Nano 2011, 5, 2593-2600
14. Zheng, Q.; Luo, G.; Liu, Q.; Quhe, R.; Zheng, J.; Tang, K.; Gao, Z.; Nagase, S.; Lu, J. Structural and Electronic Properties of Bilayer and Trilayer Graphdiyne Nanoscale 2012, 4, 3990-3996
15. Luo, G.; Qian, X.; Liu, H.; Qin, R.; Zhou, J.; Li, L.; Gao, Z.; Wang, E.; Mei, W.-N.; Lu, J. Quasiparticle Energies and Excitonic Effects of the Two-dimensional Carbon Allotrope Graphdiyne: Theory and Experiment Phys. Rev. B 2011, 84, 075439
16. Guo, Y.; Jiang, K.; Xu, B.; Xia, Y.; Yin, J.; Liu, Z. Remarkable Hydrogen Storage Capacity in Li-Decorated Graphyne: Theoretical Predication J. Phys. Chem. C 2012, 116, 13837-13841
17. Srinivasu, K.; Ghosh, S. K. Graphyne and Graphdiyne: Promising Materials for Nanoelectronics and Energy Storage Applications J. Phys. Chem. C 2012, 116, 5951-5956
18. Cranford, S. W.; Buehler, M. J. Selective Hydrogen Purification through Graphdiyne under Ambient Temperature and Pressure Nanoscale 2012, 4, 4587-4593
19. Jiao, Y.; Du, A.; Hankel, M.; Zhu, Z.; Rudolph, V.; Smith, S. C. Graphdiyne: A Versatile Nanomaterial for Electronics and Hydrogen Purification Chem. Commun. 2011, 47, 11843-11845
20. Pan, L. D.; Zhang, L. Z.; Song, B. Q.; Du, S. X.; Gao, H.-J. Graphyne- and Graphdiyne-Based Nanoribbons: Density Functional Theory Calculations of Electronic Structures Appl. Phys. Lett. 2011, 98, 173102
21. Bai, H.; Zhu, Y.; Qiao, W.; Huang, Y. Structures, Stabilities and Electronic Properties of Graphdiyne Nanoribbons RSC Adv. 2011, 1, 768-775
22. Kang, J.; Wu, F.; Li, J. Modulating the Bandgaps of Graphdiyne Nanoribbons by Transverse Electric Fields J. Phys.: Condens. Matter 2012, 24, 165301
23. Bu, H.; Zhao, M.; Zhang, H.; Wang, X.; Xi, Y.; Wang, Z. Isoelectronic Doping of Graphdiyne with Boron and Nitrogen: Stable Configurations and Band Gap Modification J. Phys. Chem. A 2012, 116, 3934-3939
24. Zhou, J.; Lv, K.; Wang, Q.; Chen, X. S.; Sun, Q.; Jena, P. Electronic Structures and Bonding of Graphyne Sheet and Its BN Analog J. Chem. Phys. 2011, 134, 174701
25. Cocco, G.; Cadelano, E.; Colombo, L. Gap Opening in Graphene by Shear Strain Phys. Rev. B 2010, 81, 241412
26. Gui, G.; Li, J.; Zhong, J. Band Structure Engineering of Graphene by Strain: First-Principles Calculations Phys. Rev. B 2008, 78, 075435
27. Pereira, V. M.; Castro Neto, A. H.; Peres, N. M. R. Tight-Binding Approach to Uniaxial Strain in Graphene Phys. Rev. B 2009, 80, 045401
28. Ni, Z. H.; Yu, T.; Lu, Y. H.; Wang, Y. Y.; Feng, Y. P.; Shen, Z. X. Uniaxial Strain on Graphene: Raman Spectroscopy Study and Band-Gap Opening ACS Nano 2008, 2, 2301-2305
29. Kang, J.; Li, J.; Wu, F.; Li, S.-S.; Xia, J.-B. Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet J. Phys. Chem. C 2011, 115, 20466-20470
30. Peng, Q.; Ji, W.; De, S. Mechanical Properties of Graphyne Monolayers: A First-Principles Study Phys. Chem. Chem. Phys. 2012, 14, 13385-13391
31. Pei, Y. Mechanical Properties of Graphdiyne Sheet Phys. B: Condens. Matter 2012, 407, 4436-4439
32. Yang, Y.; Xu, X. Mechanical Properties of Graphyne and Its Family: A Molecular Dynamics Investigation Comput. Mater. Sci. 2012, 61, 83-88
33. Cranford, S. W.; Buehler, M. J. Mechanical Properties of Graphyne Carbon 2011, 49, 4111-4121
34. Cranford, S. W.; Brommer, D. B.; Buehler, M. J. Extended Graphynes: Simple Scaling Laws for Stiffness, Strength and Fracture Nanoscale 2012, 4, 7797-7809
35. Zhang, Y. Y.; Pei, Q. X.; Wang, C. M. Mechanical Properties of Graphynes under Tension: A Molecular Dynamics Study Appl. Phys. Lett. 2012, 101, 081909
36. Özçelik, V. O.; Ciraci, S. Size Dependence in the Stabilities and Electronic Properties of α-Graphyne and Its Boron Nitride Analogue J. Phys. Chem. C 2013, 117, 2175-2182
37. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
39. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
40. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential" [J. Chem. Phys. 118, 8207 (2003)] J. Chem. Phys. 2006, 124, 219906
41. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
42. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
43. Kresse, G.; Furthmĺźller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
44. Topsakal, M.; Cahangirov, S.; Ciraci, S. The Response of Mechanical and Electronic Properties of Graphane to the Elastic Strain Appl. Phys. Lett. 2010, 96, 091912
45. Reddy, C. D.; Rajendran, S.; Liew, K. M. Equilibrium Configuration and Continuum Elastic Properties of Finite Sized Graphene Nanotechnology 2006, 17, 864
46. Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Science 2008, 321, 385-388
47. 2 under Elastic Strain Phys. Lett. A 2012, 376, 1166-1170
48. 2 J. Phys. Chem. C 2011, 115, 16354-16361
49. 2 ACS Nano 2011, 5, 9703-9709-9709