Edge stability of boron nitride nanoribbons and its application in designing hybrid BNC structures

Nano Research

Volumn 5, Issue 1, 2012, Pages 62-72

  Huang, Bing ^a,d   Lee, Hoonkyung ^b   Gu, Bing Lin ^a   Liu, Feng ^c   Duan, Wenhui ^a  

^a TSINGHUA UNIVERSITY   (China)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c University of Utah ^*  (United States)

^d NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

boron nitride; Edge stability; first principles calculations; hybrid structures; nanoribbons

Indexed keywords

EID: 84855543885     PISSN: 19980124     EISSN: 19980000     Source Type: Journal    
DOI: 10.1007/s12274-011-0185-y     Document Type: Article

References (61)

1. Corso, M.; Auwarter, W.; Muntwiler, M.; Tamai, A.; Greber, T.; Osterwalder, J. Boron Nitride nanomesh. Science2004, 303, 217-220.
2. Nagashima, A.; Tejima, N.; Gamou, Y.; Kawai, T.; Oshima, C. Electronic-structure of monolayer hexagonal boron-nitride physisorbed on metal-surfaces. Phys. Rev. Lett. 1995, 75, 3918-3921.
3. Jin, C. H.; Lin, F.; Suenaga, K.; Iijima, S. Fabrication of a freestanding boron nitride single layer and its defect assignments. Phys. Rev. Lett. 2009, 102, 195505.
4. Meyer, J. C.; Chuvilin, A.; Algara-Siller, G.; Biskupek, J.; Kaiser, U. Selective sputtering and atomic resolution imaging of atomically thin boron nitride membranes. Nano Lett. 2009, 9, 2683-2689.
5. Han, M. Y.; Ozyilmaz, B.; Zhang, Y. B.; Kim, P. Energy band-gap engineering of graphene nanoribbons. Phys. Rev. Lett. 2007, 98, 206805.
6. Chen, Z.; Lin, Y. M.; Rooks, M. J.; Avouris, P. Graphene nano-ribbon electronics. Physica E2007, 40, 228-232.
7. Tapaszto, L.; Dobrik, G.; Lambin, P.; Biro, L. P. Tailoring the atomic structure of graphene nanoribbons by scanning tunnelling microscope lithography. Nat. Nanotechnol. 2008, 3, 397-401.
8. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 2009, 81, 109-162.
9. Son, Y. W.; Cohen, M. L.; Louie, S. G. Energy gaps in graphene nanoribbons. Phys. Rev. Lett. 2006, 97, 216803.
10. Wang, X. R.; Ouyang, Y. J.; Li, X. L.; Wang, H. L.; Guo, J.; Dai, H. J. Room-temperature all-semiconducting sub-10-nm graphene nanoribbon field-effect transistors. Phys. Rev. Lett. 2008, 100, 206803.
11. Park, C. H.; Louie, S. G. Energy gaps and Stark effect in boron nitride nanoribbons. Nano Lett. 2008, 8, 2200-2203.
12. Zheng, F. W.; Zhou, G.; Liu, Z. R.; Wu, J.; Duan, W. H.; Gu, B. L.; Zhang, S. B. Half metallicity along the edge of zigzag boron nitride nanoribbons. Phys. Rev. B2008, 78, 205415.
13. Barone, V.; Peralta, J. E. Magnetic boron nitride nanoribbons with tunable electronic properties. Nano Lett. 2008, 8, 2210-2214.
14. Meyer, J. C.; Geim, A. K.; Katsnelson, M. I.; Novoselov, K. S.; Booth, T. J.; Roth, S. The structure of suspended graphene sheets. Nature2007, 446, 60-63.
15. Gass, M. H.; Bangert, U.; Bleloch, A. L.; Wang, P.; Nair, R. R.; Geim, A. K. Free-standing graphene at atomic resolution. Nat. Nanotechnol. 2008, 3, 676-681.
16. Liu, Z.; Suenaga, K.; Harris, P. J. F.; Iijima, S. Open and closed edges of graphene layers. Phys. Rev. Lett. 2009, 102, 015501.
17. Huang, J. Y.; Ding, F.; Yakobson, B. I.; Lu, P.; Qi, L.; Li, J. In situ observation of graphene sublimation and multi-layer edge reconstructions. P. Natl. Acad. Sci. USA2009, 106, 10103-10108.
18. Shenoy, V. B.; Reddy, C. D.; Ramasubramaniam, A.; Zhang, Y. W. Edge-stress-induced warping of graphene sheets and nanoribbons. Phys. Rev. Lett. 2008, 101, 245501.
19. Bets, K. V.; Yakobson, B. I. Spontaneous twist and intrinsic instabilities of pristine graphene nanoribbons. Nano Res. 2009, 2, 161-166.
20. Huang, B.; Liu, M.; Su, N. H.; Wu, J.; Duan, W. H.; Gu, B. L.; Liu, F. Quantum manifestations of graphene edge stress and edge instability: A first-principles study. Phys. Rev. Lett. 2009, 102, 166404.
21. Jun S. Density-functional study of edge stress in graphene. Phys. Rev. B2008, 78, 073405.
22. Mukherjee, R.; Bhowmick, S. Edge stabilities of hexagonal boron nitride nanoribbons: A first-principles study. J. Chem. Theory Comput. 2011, 7, 720-724.
23. Jun, S.; Li, X. B.; Meng, F. C.; Ciobanu, C. V. Elastic properties of edges in BN and SiC nanoribbons and of boundaries in C-BN superlattices: A density functional theory study. Phys. Rev. B2011, 83, 153407.
24. Xiang, H. J.; Yang, J. L.; Hou, J. G.; Zhu, Q. S. First-principles study of small-radius single-walled BN nanotubes. Phys. Rev. B2003, 68, 035427.
25. Ci, L.; Song, L.; Jin, C. H.; Jariwala, D.; Wu, D. X.; Li, Y. J.; Srivastava, A.; Wang, Z. F.; Storr, K.; Balicas, L.; Liu, F.; Ajayan, P. M. Atomic layers of hybridized boron nitride and graphene domains. Nat. Mater. 2010, 9, 430-435.
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
27. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci. 1996, 6, 15-50.
28. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B1999, 59, 1758-1775.
29. Nielsen, O. H.; Martin, R. M. Quantum-mechanical theory of stress and force. Phys. Rev. B1985, 32, 3780-3791.
30. Wu, M. H.; Wu, X. J.; Pei, Y.; Zeng, X. C. Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction. Nano Res. 2011, 4, 233-239.
31. Koskinen, P.; Malola, S.; Hakkinen, H. Self-passivating edge reconstructions of graphene. Phys. Rev. Lett. 2008, 101, 115502.
32. Yuge, K. Phase stability of boron carbon nitride in a heterographene structure: A first-principles study. Phys. Rev. B2009, 79, 144109.
33. Krivanek, O. L.; Chisholm, M. F.; Nicolosi, V.; Pennycook, T. J.; Corbin, G. J.; Dellby, N.; Murfitt, M. F.; Own, C. S.; Szilagyi, Z. S.; Oxley, M. P. et al. Atom-by-atom structural and chemical analysis by annular dark-field electron microscopy. Nature2010, 464, 571-574.
34. Yan, Q. M.; Huang, B.; Yu, J.; Zheng, F. W.; Zang, J.; Wu, J.; Gu, B. L.; Liu, F.; Duan, W. H. Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping. Nano Lett. 2007, 7, 1469-1473.
35. Singh, A. K.; Yakobson, B. I. Electronics and magnetism of patterned graphene nanoroads. Nano Lett. 2009, 9, 1540-1543.
36. Xiang, H. J.; Kan, E. J.; Wei, S. H.; Whangbo, M. H.; Yang, J. L. "Narrow" graphene nanoribbons made easier by partial hydrogenation. Nano Lett. 2009, 9, 4025-4030.
37. Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Edge state in graphene ribbons: Nanometer size effect and edge shape dependence. Phys. Rev. B1996, 54, 17954-17961.
38. Son, Y. -W.; Cohen, M. L.; Louie, S. G. Half-metallic graphene nanoribbons. Nature2006, 444, 347-349.
39. Kan, E. J.; Li, Z. Y.; Yang, J. L.; Hou, J. G. Half-metallicity in edge-modified zigzag graphene nanoribbons. J. Am. Chem. Soc. 2008, 130, 4224-4225.
40. Kim, W. Y.; Kim, K. S. Prediction of very large values of magnetoresistance in a graphene nanoribbon device. Nat. Nanotechnol. 2008, 3, 408-412.
41. Munoz-Rojas, F.; Fernandez-Rossier, J.; Palacios, J. J. Giant magnetoresistance in ultrasmall graphene based devices. Phys. Rev. Lett. 2009, 102, 136810.
42. Seol, G.; Guo, J. Bandgap opening in boron nitride confined armchair graphene nanoribbon. Appl. Phys. Lett. 2011, 98, 143107.
43. Du, A. J.; Chen, Y.; Zhu, Z. H.; Lu, G. Q.; Smith, S. C. C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations. J. Am. Chem. Soc. 2009, 131, 1682-1683.
44. Huang, B.; Si, C.; Lee, H.; Zhao, L.; Wu, J.; Gu, B. L.; Duan, W. H. Intrinsic half-metallic BN-C nanotubes. Appl. Phys. Lett. 2010, 97, 043115.
45. Huang, B.; Yan, Q. M.; Zhou, G.; Wu, J.; Gu, B. L.; Duan, W. H.; Liu, F. Making a field effect transistor on a single graphene nanoribbon by selective doping. Appl. Phys. Lett. 2007, 91, 253122.
46. Huang, B.; Liu, F.; Wu, J.; Gu, B. L.; Duan, W. H. Suppression of spin polarization in graphene nanoribbons by edge defects and impurities. Phys. Rev. B2008, 77, 153411.
47. Huang, B.; Li, Z. Y.; Liu, Z. R.; Zhou, G.; Hao, S. G.; Wu, J.; Gu, B. L.; Duan, W. H. Adsorption of gas molecules on graphene nanoribbons and its implication for nanoscale molecule sensor. J. Phys. Chem. C2008, 112, 13442-13446.
48. Li, J.; Li, Z. Y.; Zhou, G.; Liu, Z. R.; Wu, J. A.; Gu, B. L.; Ihm, J. S.; Duan, W. H. Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons. Phys. Rev. B2010, 82, 115410.
49. Li, X. L.; Wang, X. R.; Zhang, L.; Lee, S. W.; Dai, H. J. Chemically derived, ultrasmooth graphene nanoribbon semiconductors. Science2008, 319, 1229-1232.
50. Cervantes-Sodi, F.; Csanyi, G.; Piscanec, S.; Ferrari, A. C. Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties. Phys. Rev. B2008, 77, 165427.
51. Chen, Y.; Zou, J.; Campbell, S. J.; Le Caer, G. Boron nitride nanotubes: Pronounced resistance to oxidation. Appl. Phys. Lett. 2004, 84, 2430-2432.
52. 3 and amino functional groups. J. Am. Chem. Soc. 2006, 128, 12001-12006.
53. Kan, E. J.; Wu, X. J.; Li, Z. Y.; Zeng, X. C.; Yang, J. L.; Hou, J. G. Half-metallicity in hybrid BCN nanoribbons. J. Chem. Phys. 2008, 129, 084712.
54. Li, J.; Zhou, G.; Chen, Y.; Gu, B. L.; Duan, W. H. Magnetism of C adatoms on BN nanostructures: Implications for functional nanodevices. J. Am. Chem. Soc. 2009, 131, 1796-1801.
55. Dutta, S.; Manna, A. K.; Pati, S. K. Intrinsic half-metallicity in modified graphene nanoribbons. Phys. Rev. Lett. 2009, 102, 096601.
56. Pruneda, J. M. Origin of half-semimetallicity induced at interfaces of C-BN heterostructures. Phys. Rev. B2010, 81, 161409.
57. Liu, Y. L.; Wu, X. J.; Zhao, Y.; Zeng, X. C.; Yang, J. L. Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges. J. Phys. Chem. C2011, 115, 9442-9450.
58. He, J.; Chen, K. Q.; Fan, Z. Q.; Tang, L. M.; Hu, W. P. Transition from insulator to metal induced by hybridized connection of graphene and boron nitride nanoribbons. Appl. Phys. Lett. 2010, 97, 193305.
59. Du, A. J.; Chen, Y.; Zhu, Z. H.; Amal, R.; Lu, G. Q.; Smith, S. C. Dots versus antidots: Computational exploration of structure, magnetism, and half-metallicity in boron-nitride nanostructures. J. Am. Chem. Soc. 2009, 131, 17354-17359.
60. Zhang, Z. H.; Guo, W. L. Tunable ferromagnetic spin ordering in boron nitride nanotubes with topological fluorine adsorption. J. Am. Chem. Soc. 2009, 131, 6874-6879.
61. Chen, W.; Li, Y. F.; Yu, G. T.; Li, C. Z.; Zhang, S. B. B.; Zhou, Z.; Chen, Z. F. Hydrogenation: A simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons. J. Am. Chem. Soc. 2010, 132, 1699-1705.