Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes

ACS Nano

Volumn 6, Issue 5, 2012, Pages 4104-4112

  Li, Xiuling ^a   Wu, Xiaojun ^a,b   Zeng, Xiao Cheng ^c   Yang, Jinlong ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

Band gap reduction; H BN sheet; Line defect; Nanoribbon; Nanotube

Indexed keywords

ANTIFERROMAGNETIC SEMICONDUCTORS; ANTIFERROMAGNETICS; BAND GAP ENGINEERING; BAND GAP REDUCTION; BN NANOMATERIALS; BN NANOTUBE; BORN-OPPENHEIMER; COMPREHENSIVE STUDIES; ELECTRONIC AND MAGNETIC PROPERTIES; FERROMAGNETIC STATE; FIRST-PRINCIPLES CALCULATION; H-BN SHEET; IMPURITY STATE; LINE DEFECTS; NANORIBBONS; NON-MAGNETIC SEMICONDUCTORS; POTENTIAL APPLICATIONS; QUANTUM MOLECULAR DYNAMICS; SINGLE-WALLED; SPINTRONIC DEVICE;

ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; CALCULATIONS; COMPUTER SIMULATION; DEFECTS; ENERGY GAP; MAGNETIC PROPERTIES; MOLECULAR DYNAMICS; MONOLAYERS; NITRIDES;

NANOTUBES;

EID: 84864692672     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn300495t     Document Type: Article

References (44)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films. Science 2004, 306, 666-669.
2. Zhang, Y. B.; Tan, Y. W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berry's Phase in Graphene. Nature 2005, 438, 210-204.
3. 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.
4. Nag, A.; Raidongia, K.; Hembram, K. P. S. S.; Datta, R.; Waghmare, U. V.; Rao, C. N. R. Graphene Analogues of BN: Novel Synthesis and Properties. ACS Nano 2010, 4, 1539-1544.
5. 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.
6. Hu, M. L.; Yu, Z. Z.; Zhang, K. W.; Sun, L. Z.; Zhong, J. X. Tunneling Magnetoresistance of Bilayer Hexagonal Boron Nitride and its Linear Response to External Uniaxial Strain. J. Phys. Chem. C 2011, 115, 8260-8264.
7. Yazyev, O. V.; Pasquarello, A. Magnetoresistive Junctions Based on Epitaxial Graphene and Hexagonal Boron Nitride. Phys. Rev. B 2009, 80, 035408.
8. Zeng, H. B.; Zhi, C. Y.; Zhang, Z. H.; Wei, X. L.; Wang, X. B.; Guo, W. L.; Bando, Y.; Golberg, D. "White Graphenes": Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping. Nano Lett. 2010, 10, 5049-5055.
9. Nakamura, J.; Nitta, T.; Natori, A. Electronic and Magnetic Properties of BNC Ribbons. Phys. Rev. B 2005, 72, 205420.
10. Zhang, Z. H.; Guo, W. L. Energy-Gap Modulation of BN Ribbons by Transverse Electric Fields: First-Principles Calculations. Phys. Rev. B 2008, 77, 075403.
11. Park, C.-H.; Louie, S. G. Energy Gaps and Stark Effect in Boron Nitride Nanoribbons. Nano Lett. 2008, 8, 2200-2203.
12. Chen, W.; Li, Y. F.; Yu, G. T.; Li, C. Z.; Zhang, S. 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.
13. Liu, Y.; Wu, X.; Zhao, Y.; Zeng, X. C.; Yang, J. L. Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges. J. Phys. Chem. C 2011, 115, 9442.
14. Wang, Y. L.; Ding, Y.; Ni, J. Fluorination-Induced Half-Metallicity in Zigzag Boron Nitride Nanoribbons: First-Principles Calculations. Phys. Rev. B 2010, 81, 193407.
15. Zhang, Z.; Zeng, X. C.; Guo, W. L. Fluorinating Hexagonal Boron Nitride into Diamond-Like Nanofilms with Tunable Band Gap and Ferromagnetism. J. Am. Chem. Soc. 2011, 133, 14831.
16. Zhang, Z.; Zeng, X. C.; Guo, W. L. Fluorinating Hexagonal Boron Nitride/Graphene Multilayers into Hybrid Diamondlike Nanofilms with Tunable Energy Gap. J. Phys. Chem. C 2011, 115, 21678.
17. Lopez-Bezanilla, A.; Huang, J. S.; Terrones, H.; Sumpter, B. G. Boron Nitride Nanoribbons Become Metallic. Nano Lett. 2011, 11, 3267-3273.
18. Lai, L.; Lu, J.; Wang, L.; Luo, G. F.; Zhou, J.; Qin, R.; Gao, Z. X.; Mei, W. N. Magnetic Properties of Fully Bare and Half-Bare Boron Nitride Nanoribbons. J. Phys. Chem. C 2009, 113, 2273-2276.
19. Wu, M.; Wu, X.; Pei, Y.; Zeng, X. C. Inorganic Nanoribbons with Unpassivated Zigzag Edges: Half Metallicity and Edge Reconstruction. Nano Res. 2011, 4, 233.
20. Barone, V.; Peralta, J. E. Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties. Nano Lett. 2008, 8, 2210-2214.
21. 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. B 2008, 78, 205415.
22. Kan, E. J.; Wu, F.; Xiang, H. J.; Yang, J. L.; Whangbo, M.-H. Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons. J. Phys. Chem. C 2011, 115, 17252-17254.
23. Coraux, J.; N'Diaye, A. T.; Busse, C.; Michely, T. Structural Coherency of Graphene on Ir (111). Nano Lett. 2008, 8, 565-570.
24. Cervenka, J.; Katsnelson, M. I.; Flipse, C. F. J. Room-Temperature Ferromagnetism in Graphite Driven by Two-Dimensional Networks of Point Defects. Nat. Phys. 2009, 5, 840-844.
25. 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.
26. Yazyev, O. V.; Louie, S. G. Electronic Transport in Polycrystalline Graphene. Nat. Mater. 2010, 9, 806-809.
27. Banhart, F.; Kotakoshi, J.; Krasheninnikov, A. V. Structural Defect in Graphenes. ACS Nano 2011, 5, 26-41.
28. Jeong, B. W.; Ihm, J.; Lee, G. D. Stability of Dislocation Defect with Two Pentagon-Heptagon Pairs in Graphene. Phys. Rev. B 2008, 78, 165403.
29. Yazyev, O.; Luoie, S. G. Topological Defects in Graphene: Dislocations and Grain Boundaries. Phys. Rev. B 2010, 81, 195420.
30. Malola, S.; Häkkinen, H.; Koskinen, P. Structural, Chemical, and Dynamical Trends in Graphene Grain Boundaries. Phys. Rev. B 2010, 81, 165447.
31. Kou, L. Z.; Tang, C.; Guo, W. L.; Chen, C. F. Tunable Magnetism in Strained Graphene with Topological Line Defect. ACS Nano 2011, 5, 1012-1017.
32. Okada, S.; Kawai, T.; Nakada, K. Electronic Structure of Graphene with a Topological Line Defect. J. Phys. Soc. Jpn. 2011, 80, 013709.
33. Auwärter, W.; Muntwiler, M.; Osterwalder, J.; Greber, T. Defect Lines and Two-Domain Structure of Hexagonal Boron Nitride Films on Ni (111). Surf. Sci. Lett. 2003, 545, L735-L740.
34. Kim, K.; Hsu, A.; Jia, X. T.; Kim, S. M.; Shi, Y. M.; 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. 2012, 12, 161-166.
35. Tsidil'kovskii, I. M. Gapless Semiconductors: A New Class of Substances. Sov. Phys. Usp. 1982, 25, 762-763.
36. Lany, S.; Zunger, A. Assessment of Correction Methods for the Band-Gap Problem and for Finite-Size Effects in Supercell Defect Calculations: Case Studies for ZnO and GaAs. Phys. Rev. B 2008, 78, 235104.
37. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential. J. Chem. Phys. 2003, 118, 8207-8215.
38. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid Functionals Based on a Screened Coulomb Potential". J. Chem. Phys. 2006, 124, 219906.
39. Delley, B. An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules. J. Chem. Phys. 1990, 92, 508-517.
40. Delley, B. From Molecules to Solids with the DMol3 Approach. J. Chem. Phys. 2003, 113, 7756-7764.
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
42. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B 1976, 13, 5188-5192.
43. Tuckerman, M. E.; Liu, Y.; Ciccotti, G.; Martyna, G. J. Non-Hamiltonian Molecular Dynamics: Generalizing Hamiltonian Phase Space Principles to Non-Hamiltonian Systems. J. Chem. Phys. 2001, 115, 1678-1702.
44. Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble. Mol. Phys. 1984, 52, 255-268.