메뉴 건너뛰기




Volumn 27, Issue 7, 2015, Pages

A first-principles study on three-dimensional covalently-bonded hexagonal boron nitride nanoribbons

Author keywords

band gap variation; boron nitride; hardness; nanoribbon; porosity

Indexed keywords

BINARY ALLOYS; BORON NITRIDE; CALCULATIONS; ENERGY GAP; HARDNESS; HONEYCOMB STRUCTURES; III-V SEMICONDUCTORS; NITRIDES; POROSITY;

EID: 84946893867     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/27/7/075301     Document Type: Article
Times cited : (6)

References (54)
  • 1
    • 0035499028 scopus 로고    scopus 로고
    • First-principles study of the stability of BN and C
    • Janotti A, Wei S H and Singh D J 2001 First-principles study of the stability of BN and C Phys. Rev. B 64 174107
    • (2001) Phys. Rev. , vol.64
    • Janotti, A.1    Wei, S.H.2    Singh, D.J.3
  • 3
    • 0031912473 scopus 로고    scopus 로고
    • Atomic structure and electronic properties of single-walled carbon nanotubes
    • Odom T W, Huang J L, Kim P and Lieber C M 1998 Atomic structure and electronic properties of single-walled carbon nanotubes Nature 391 62-4
    • (1998) Nature , vol.391 , pp. 62-64
    • Odom, T.W.1    Huang, J.L.2    Kim, P.3    Lieber, C.M.4
  • 5
    • 0037008487 scopus 로고    scopus 로고
    • Carbon nanotubes: The route toward applications
    • Baughman R H, Zakhidov A A and de Heer W A 2002 Carbon nanotubes: the route toward applications Science 297 787-92
    • (2002) Science , vol.297 , pp. 787-792
    • Baughman, R.H.1    Zakhidov, A.A.2    De Heer, W.A.3
  • 6
    • 0026239169 scopus 로고
    • Cubic boron nitride: Synthesis, physicochemical properties and applications
    • Vel L, Demazeau G and Etourneau J 1991 Cubic boron nitride: synthesis, physicochemical properties and applications Mater. Sci. Eng. B 10 149-64
    • (1991) Mater. Sci. Eng. , vol.10 , pp. 149-164
    • Vel, L.1    Demazeau, G.2    Etourneau, J.3
  • 7
    • 77956443970 scopus 로고    scopus 로고
    • Controlling energy gap of bilayer graphene by strain
    • Choi S M, Jhi S H and Son Y W 2010 Controlling energy gap of bilayer graphene by strain Nano Lett. 10 3486-9
    • (2010) Nano Lett. , vol.10 , pp. 3486-3489
    • Choi, S.M.1    Jhi, S.H.2    Son, Y.W.3
  • 8
    • 33745685956 scopus 로고    scopus 로고
    • Tremendous spin-splitting effects in open boron nitride nanotubes: Application to nanoscale spintronic devices
    • Hao S, Zhou G, Duan W, Wu J and Gu B-L 2006 Tremendous spin-splitting effects in open boron nitride nanotubes: application to nanoscale spintronic devices J. Am. Chem. Soc. 128 8453-8
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 8453-8458
    • Hao, S.1    Zhou, G.2    Duan, W.3    Wu, J.4    Gu, B.-L.5
  • 9
    • 0034664443 scopus 로고    scopus 로고
    • Electronic structure and mechanical stability of the graphitic honeycomb lattice
    • Park N and Ihm J 2000 Electronic structure and mechanical stability of the graphitic honeycomb lattice Phys. Rev. B 62 7614-8
    • (2000) Phys. Rev. , vol.62 , pp. 7614-7618
    • Park, N.1    Ihm, J.2
  • 10
    • 60649119855 scopus 로고    scopus 로고
    • Pillared graphene: A new 3-D network nanostructure for enhanced hydrogen storage
    • Dimitrakakis G K, Tylianakis E and Froudakis G E 2008 Pillared graphene: a new 3-D network nanostructure for enhanced hydrogen storage Nano Lett. 8 3166-70
    • (2008) Nano Lett. , vol.8 , pp. 3166-3170
    • Dimitrakakis, G.K.1    Tylianakis, E.2    Froudakis, G.E.3
  • 13
    • 80455132479 scopus 로고    scopus 로고
    • Preparation of tunable 3D pillared carbon nanotube-graphene networks for high-performance capacitance
    • Du F, Yu D, Dai L, Ganguli S, Varshney V and Roy A K 2011 Preparation of tunable 3D pillared carbon nanotube-graphene networks for high-performance capacitance Chem. Mater. 23 4810-6
    • (2011) Chem. Mater. , vol.23 , pp. 4810-4816
    • Du, F.1    Yu, D.2    Dai, L.3    Ganguli, S.4    Varshney, V.5    Roy, A.K.6
  • 14
    • 76149103244 scopus 로고    scopus 로고
    • Hydrogenation: A simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons
    • Chen W, Li Y, Yu G, Li C-Z, Zhang S B, Zhou Z and Chen Z 2010 Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons J. Am. Chem. Soc. 132 1699-705
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 1699-1705
    • Chen, W.1    Li, Y.2    Yu, G.3    Li, C.-Z.4    Zhang, S.B.5    Zhou, Z.6    Chen, Z.7
  • 15
    • 84864241300 scopus 로고    scopus 로고
    • Structure and electronic properties of edge-functionalized armchair boron nitride nanoribbons
    • Lopez-Bezanilla A, Huang J, Terrones H and Sumpter B G 2012 Structure and electronic properties of edge-functionalized armchair boron nitride nanoribbons J. Phys. Chem. C 116 15675-81
    • (2012) J. Phys. Chem. , vol.116 , pp. 15675-15681
    • Lopez-Bezanilla, A.1    Huang, J.2    Terrones, H.3    Sumpter, B.G.4
  • 17
    • 51749111642 scopus 로고    scopus 로고
    • Porous, covalent triazine-based frameworks prepared by ionothermal synthesis
    • Kuhn P, Antonietti M and Thomas A 2008 Porous, covalent triazine-based frameworks prepared by ionothermal synthesis Angew. Chem. Int. Ed. 47 3450-3
    • (2008) Angew. Chem. Int. Ed. , vol.47 , pp. 3450-3453
    • Kuhn, P.1    Antonietti, M.2    Thomas, A.3
  • 18
    • 34547476213 scopus 로고    scopus 로고
    • Computational study of hydrogen storage characteristics of covalent-bonded graphenes
    • Park N, Hong S, Kim G and Jhi S-H 2007 Computational study of hydrogen storage characteristics of covalent-bonded graphenes J. Am. Chem. Soc. 129 8999-9003
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 8999-9003
    • Park, N.1    Hong, S.2    Kim, G.3    Jhi, S.-H.4
  • 19
    • 71049158681 scopus 로고    scopus 로고
    • Ca-decorated graphene-based three-dimensional structures for high-capacity hydrogen storage
    • Kim G and Jhi S-H 2009 Ca-decorated graphene-based three-dimensional structures for high-capacity hydrogen storage J. Phys. Chem. C 113 20499-503
    • (2009) J. Phys. Chem. , vol.113 , pp. 20499-20503
    • Kim, G.1    Jhi, S.-H.2
  • 20
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse G and Furthmüller J 1996 Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 11169-86
    • (1996) Phys. Rev. , vol.54 , Issue.16 , pp. 11169-11186
    • Kresse, G.1    Furthmüller, J.2
  • 21
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse G and Furthmüller J 1996 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 22
    • 12844286241 scopus 로고
    • Ab initio molecular dynamics for liquid metals
    • Kresse G and Hafner J 1993 Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 558-61
    • (1993) Phys. Rev. , vol.47 , pp. 558-561
    • Kresse, G.1    Hafner, J.2
  • 23
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
    • (1999) Phys. Rev. , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 24
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 25
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Ceperley D M and Alder B J 1980 Ground state of the electron gas by a stochastic method Phys. Rev. Lett. 45 566-9
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566-569
    • Ceperley, D.M.1    Alder, B.J.2
  • 26
    • 61349180195 scopus 로고    scopus 로고
    • Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
    • Tkatchenko A and Scheffler M 2009 Accurate molecular van Der Waals interactions from ground-state electron density and free-atom reference data Phys. Rev. Lett. 102 073005
    • (2009) Phys. Rev. Lett. , vol.102
    • Tkatchenko, A.1    Scheffler, M.2
  • 27
    • 0001096933 scopus 로고    scopus 로고
    • Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
    • Gonze X and Lee C 1997 Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Phys. Rev. B 55 10355-68
    • (1997) Phys. Rev. , vol.55 , pp. 10355-10368
    • Gonze, X.1    Lee, C.2
  • 29
    • 33144479510 scopus 로고
    • The elastic behaviour of a crystalline aggregate
    • Hill R 1952 The elastic behaviour of a crystalline aggregate Proc. Phys. Soc. A 65 349
    • (1952) Proc. Phys. Soc. , vol.65 , Issue.5 , pp. 349
    • Hill, R.1
  • 31
    • 0000690687 scopus 로고
    • Young's modulus and Poisson's ratio of CVD diamond
    • Klein C A and Cardinale G F 1993 Young's modulus and Poisson's ratio of CVD diamond Diam. Relat. Mater. 2 918-23
    • (1993) Diam. Relat. Mater. , vol.2 , pp. 918-923
    • Klein, C.A.1    Cardinale, G.F.2
  • 33
    • 78049495810 scopus 로고    scopus 로고
    • Improved description of the structure of molecular and layered crystals: Ab initio DFT calculations with van der waals corrections
    • Bučko T, Hafner J, Lebègue S and Ángyán J G 2010 Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der waals corrections J. Phys. Chem. A 114 11814-24
    • (2010) J. Phys. Chem. , vol.114 , Issue.43 , pp. 11814-11824
    • Bučko, T.1    Hafner, J.2    Lebègue, S.3    Ángyán, J.G.4
  • 34
    • 34247575700 scopus 로고    scopus 로고
    • Elasticity of single-crystalline graphite: Inelastic x-ray scattering study
    • Bosak A, Krisch M, Mohr M, Maultzsch J and Thomsen C 2007 Elasticity of single-crystalline graphite: inelastic x-ray scattering study Phys. Rev. B 75 153408
    • (2007) Phys. Rev. , vol.75
    • Bosak, A.1    Krisch, M.2    Mohr, M.3    Maultzsch, J.4    Thomsen, C.5
  • 36
    • 0000286107 scopus 로고
    • Stability of carbon nitride solids
    • Liu A Y and Wentzcovitch R M 1994 Stability of carbon nitride solids Phys. Rev. B 50 10362-5
    • (1994) Phys. Rev. , vol.50 , pp. 10362-10365
    • Liu, A.Y.1    Wentzcovitch, R.M.2
  • 37
    • 84866862210 scopus 로고    scopus 로고
    • Formation and stability of cellular carbon foam structures: An ab initio study
    • Zhu Z and Tománek D 2012 Formation and stability of cellular carbon foam structures: an ab initio study Phys. Rev. Lett. 109 135501
    • (2012) Phys. Rev. Lett. , vol.109
    • Zhu, Z.1    Tománek, D.2
  • 39
    • 0031995999 scopus 로고    scopus 로고
    • Measurement of the elastic modulus of a multi-wall boron nitride nanotube
    • Chopra N G and Zettl A 1998 Measurement of the elastic modulus of a multi-wall boron nitride nanotube Sol. Stat. Commun. 105 297-300
    • (1998) Sol. Stat. Commun. , vol.105 , pp. 297-300
    • Chopra, N.G.1    Zettl, A.2
  • 40
    • 84855450340 scopus 로고    scopus 로고
    • Radial mechanical properties of single-walled boron nitride nanotubes
    • Zheng M, Chen X, Bae I-T, Ke C, Park C, Smith M W and Jordan K 2012 Radial mechanical properties of single-walled boron nitride nanotubes Small 8 116-21
    • (2012) Small , vol.8 , pp. 116-121
    • Zheng, M.1    Chen, X.2    Bae, I.-T.3    Ke, C.4    Park, C.5    Smith, M.W.6    Jordan, K.7
  • 42
    • 35949029918 scopus 로고
    • Ionicity of the chemical bond in crystals
    • Phillips J C 1970 Ionicity of the chemical bond in crystals Rev. Mod. Phys. 42 317-56
    • (1970) Rev. Mod. Phys. , vol.42 , pp. 317-356
    • Phillips, J.C.1
  • 44
    • 34548136635 scopus 로고    scopus 로고
    • Deep ultraviolet light-emitting hexagonal boron nitride synthesized at atmospheric pressure
    • Kubota Y, Watanabe K, Tsuda O and Taniguchi T 2007 Deep ultraviolet light-emitting hexagonal boron nitride synthesized at atmospheric pressure Science 317 932-4
    • (2007) Science , vol.317 , pp. 932-934
    • Kubota, Y.1    Watanabe, K.2    Tsuda, O.3    Taniguchi, T.4
  • 45
    • 0037089271 scopus 로고    scopus 로고
    • Elastic properties of carbon nanotubes under hydrostatic pressure
    • Reich S, Thomsen C and Ordejón P 2002 Elastic properties of carbon nanotubes under hydrostatic pressure Phys. Rev. B 65 153407
    • (2002) Phys. Rev. , vol.65
    • Reich, S.1    Thomsen, C.2    Ordejón, P.3
  • 47
    • 65449184461 scopus 로고    scopus 로고
    • Stability and electronic properties of small boron nitride nanotubes
    • Zhang Z H, Guo W L and Dai Y T 2009 Stability and electronic properties of small boron nitride nanotubes J. Appl. Phys. 105 084312
    • (2009) J. Appl. Phys. , vol.105
    • Zhang, Z.H.1    Guo, W.L.2    Dai, Y.T.3
  • 48
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • Heyd J, Scuseria G E and Ernzerhof M 2003 Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 118 8207-15
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 49
    • 27644519159 scopus 로고    scopus 로고
    • Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
    • Heyd J, Peralta J E, Scuseria G E and Martin R L 2005 Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional J. Chem. Phys. 123 174101
    • (2005) J. Chem. Phys. , vol.123
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3    Martin, R.L.4
  • 53
    • 78649914893 scopus 로고    scopus 로고
    • Tight-binding model for the electronic structures of SiC and BN nanoribbons
    • Zhao K, Zhao M, Wang Z and Fan Y 2010 Tight-binding model for the electronic structures of SiC and BN nanoribbons Physica E 43 440-5
    • (2010) Physica , vol.43 , pp. 440-445
    • Zhao, K.1    Zhao, M.2    Wang, Z.3    Fan, Y.4
  • 54
    • 84892521266 scopus 로고    scopus 로고
    • Topologically protected conduction state at carbon foam surfaces: An ab initio study
    • Zhu Z, Fthenakis Z G, Guan J and Tománek D 2014 Topologically protected conduction state at carbon foam surfaces: an ab initio study Phys. Rev. Lett. 112 026803
    • (2014) Phys. Rev. Lett. , vol.112
    • Zhu, Z.1    Fthenakis, Z.G.2    Guan, J.3    Tománek, D.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.