Dislocations and grain boundaries in two-dimensional boron nitride

ACS Nano

Volumn 6, Issue 8, 2012, Pages 7053-7058

  Liu, Yuanyue ^a   Zou, Xiaolong ^a   Yakobson, Boris I ^a  

^a Rice University   (United States)

Author keywords

boron nitride; dislocation; grain boundary; polar; two dimensional

Indexed keywords

ELECTRONIC TRANSPORT; FIRST-PRINCIPLES CALCULATION; LOWER ENERGIES; NET CHARGES; OPTICAL APPLICATIONS; POLAR; TILT ANGLE;

BORON NITRIDE; CALCULATIONS; DISLOCATIONS (CRYSTALS); GRAIN BOUNDARIES; GRAPHENE;

TWO DIMENSIONAL;

BORON DERIVATIVE; BORON NITRIDE; NANOMATERIAL;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; PARTICLE SIZE; SURFACE PROPERTY; ULTRASTRUCTURE;

BORON COMPOUNDS; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; PARTICLE SIZE; SURFACE PROPERTIES;

EID: 84865605430     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn302099q     Document Type: Article

References (35)

1. Hirth, J. P.; Lothe, J. Theory of Dislocations; Wiley-Interscience: New York, 1982.
2. Yakobson, B. I. Mechanical Relaxation and Intramolecular Plasticity in Carbon Nanotubes Appl. Phys. Lett. 1998, 72, 918-920
3. Hashimoto, A.; Suenaga, K.; Gloter, A.; Urita, K.; Iijima, S. Direct Evidence for Atomic Defects in Graphene Layers Nature 2004, 430, 870-873
4. Suenaga, K.; Wakabayashi, H.; Koshino, M.; Sato, Y.; Urita, K.; Iijima, S. Imaging Active Topological Defects in Carbon Nanotubes Nat. Nanotechnol. 2007, 2, 358-360
5. Dumitrica, T.; Hua, M.; Yakobson, B. I. Symmetry-, Time-, and Temperature-Dependent Strength of Carbon Nanotubes Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 6105-6109
6. Banhart, F.; Kotakoski, J.; Krasheninnikov, A. V. Structural Defects in Graphene ACS Nano 2010, 5, 26-41
7. Liu, Y.; Yakobson, B. I. Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology Nano Lett. 2010, 10, 2178-2183
8. Yazyev, O. V.; Louie, S. G. Topological Defects in Graphene: Dislocations and Grain Boundaries Phys. Rev. B 2010, 81, 195420
9. Huang, P. Y.; Ruiz-Vargas, C. S.; van der Zande, A. M.; Whitney, W. S.; Levendorf, M. P.; Kevek, J. W.; Garg, S.; Alden, J. S.; Hustedt, C. J.; Zhu, Y. et al. Grains and Grain Boundaries in Single-Layer Graphene Atomic Patchwork Quilts Nature 2011, 469, 389-392
10. Kim, K.; Lee, Z.; Regan, W.; Kisielowski, C.; Crommie, M. F.; Zettl, A. Grain Boundary Mapping in Polycrystalline Graphene ACS Nano 2011, 5, 2142-2146
11. Yakobson, B. I.; Ding, F. Observational Geology of Graphene, at the Nanoscale ACS Nano 2011, 5, 1569-1574
12. Cockayne, E.; Rutter, G. M.; Guisinger, N. P.; Crain, J. N.; First, P. N.; Stroscio, J. A. Grain Boundary Loops in Graphene Phys. Rev. B 2011, 83, 195425
13. Lahiri, J.; Lin, Y.; Bozkurt, P.; Oleynik, I. I.; Batzill, M. An Extended Defect in Graphene as a Metallic Wire Nat. Nanotechnol. 2010, 5, 326-329
14. Yazyev, O. V.; Louie, S. G. Electronic Transport in Polycrystalline Graphene Nat. Mater. 2010, 9, 806-809
15. Jauregui, L. A.; Cao, H.; Wu, W.; Yu, Q.; Chen, Y. P. Electronic Properties of Grains and Grain Boundaries in Graphene Grown by Chemical Vapor Deposition Solid. State Commun. 2011, 151, 1100-1104
16. Kumar, S. B.; Guo, J. Strain-Induced Conductance Modulation in Graphene Grain Boundary Nano Lett. 2012, 12, 1362-1366
17. Gunlycke, D.; White, C. T. Graphene Valley Filter Using a Line Defect Phys. Rev. Lett. 2011, 106, 136806
18. Wei, Y.; Wu, J.; Yin, H.; Shi, X.; Yang, R.; Dresselhaus, M. The Nature of Strength Enhancement and Weakening by Pentagon-Heptagon Defects in Graphene Nat. Mater. 2012, DOI:10.1038/nmat3370
19. Zhang, J.; Zhao, J.; Lu, J. Intrinsic Strength and Failure Behaviors of Graphene Grain Boundaries ACS Nano 2012, 6, 2704-2711
20. Bagri, A.; Kim, S.-P.; Ruoff, R. S.; Shenoy, V. B. Thermal Transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations Nano Lett. 2011, 11, 3917-3921
21. Bettinger, H. F.; Dumitricǎ, T.; Scuseria, G. E.; Yakobson, B. I. Mechanically Induced Defects and Strength of BN Nanotubes Phys. Rev. B 2002, 65, 041406
22. Zobelli, A.; Ewels, C. P.; Gloter, A.; Seifert, G.; Stephan, O.; Csillag, S.; Colliex, C. Defective Structure of BN Nanotubes: From Single Vacancies to Dislocation Lines Nano Lett. 2006, 6, 1955-1960
23. Golberg, D.; Bando, Y.; Huang, Y.; Terao, T.; Mitome, M.; Tang, C.; Zhi, C. Boron Nitride Nanotubes and Nanosheets ACS Nano 2010, 4, 2979-2993
24. Kim, K. K.; Hsu, A.; Jia, X.; Kim, S. M.; Shi, Y.; Hofmann, M.; Nezich, D.; Rodriguez-Nieva, J. F.; Dresselhaus, M.; Palacios, T. et al. Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition Nano Lett. 2011, 12, 161-166
25. Jiao, K. Computational Study of Defects Dynamics in Carbon Nanotubes and Fullerenes Ph. D. Thesis, Rice University, 2008.
26. Marom, N.; Bernstein, J.; Garel, J.; Tkatchenko, A.; Joselevich, E.; Kronik, L.; Hod, O. Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Phys. Rev. Lett. 2010, 105, 046801
27. Tersoff, J.; Hamann, D. R. Theory of the Scanning Tunneling Microscope Phys. Rev. B 1985, 31, 805-813
28. Sun, M.-L.; Slanina, Z.; Lee, S.-L. Square/Hexagon Route towards the Boron-Nitrogen Clusters Chem. Phys. Lett. 1995, 233, 279-283
29. Zhao, J.; Ma, L.; Tian, D.; Xie, R. Fullerene-like Cage Clusters from Non-carbon Elements J. Comput. Theor. Nanosci. 2008, 5, 7-22
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
31. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
32. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
33. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
34. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
35. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192