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Title: Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

Abstract

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behaviormore » of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.« less

Authors:
;  [1];  [2]
  1. Departamento de Física/CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB (Brazil)
  2. Instituto Federal da Bahia-Campus Vitória da Conquista, Caixa Postal 3150, 45075-265 Vitória da Conquista, BA (Brazil)
Publication Date:
OSTI Identifier:
22658249
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 248; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BOND LENGTHS; BORON NITRIDES; ENERGY GAP; FORMATION HEAT; GRAPHENE; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; NANOSTRUCTURES

Citation Formats

Guerra, T., Azevedo, S., and Kaschny, J.R. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons. United States: N. p., 2017. Web. doi:10.1016/J.JSSC.2017.02.008.
Guerra, T., Azevedo, S., & Kaschny, J.R. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons. United States. doi:10.1016/J.JSSC.2017.02.008.
Guerra, T., Azevedo, S., and Kaschny, J.R. Sat . "Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons". United States. doi:10.1016/J.JSSC.2017.02.008.
@article{osti_22658249,
title = {Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons},
author = {Guerra, T. and Azevedo, S. and Kaschny, J.R.},
abstractNote = {Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.},
doi = {10.1016/J.JSSC.2017.02.008},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 248,
place = {United States},
year = {Sat Apr 15 00:00:00 EDT 2017},
month = {Sat Apr 15 00:00:00 EDT 2017}
}
  • The electronic and mechanical properties of one-dimensional super lattice which are composed of controlled domain size of graphene and h-BN nanoribbons with saturated and unsaturated edges are studied by means of the first-principles method. The results show that the studied zigzag- nanoribbons (Z-GBNNR) with unsaturated edges are half-metallic, while they transform into non-magnetic semiconductor on hydrogen passivations. On the other hand the band-gap of armchair-edges nanoribbons (A-GBNNR) get enhanced by the edges saturation. Furthermore, unsaturated edges A-GBNNR and saturated edges Z-GBNNR are found mechanically more stable. These results provide a fingerprint for their use in spintronics and electronics devices.
  • The ternary rare-earth boride carbides R{sub 15}B{sub 4}C{sub 14} (R=Y, Gd-Lu) were prepared from the elements by arc-melting followed by annealing in silica tubes at 1270 K for 1 month. The crystal structures of Tb{sub 15}B{sub 4}C{sub 14} and Er{sub 15}B{sub 4}C{sub 14} were determined from single crystal X-ray diffraction data. They crystallize in a new structure type in space group P4/mnc (Tb{sub 15}B{sub 4}C{sub 14}: a=8.1251(5) A, c=15.861(1) A, Z=2, R{sub 1}=0.041 (wR{sub 2}=0.088) for 1023 reflections with I{sub o}>2{sigma}(I{sub o}); Er{sub 15}B{sub 4}C{sub 14}: a=7.932(1) A, c=15.685(2) A, Z=2, R{sub 1}=0.037 (wR{sub 2}=0.094) for 1022 reflections with I{submore » o}>2{sigma}(I{sub o})). The crystal structure contains discrete carbon atoms and bent CBC units in octahedra and distorted bicapped square antiprisms, respectively. In both structures the same type of disorder exists. One R atom position needs to be refined as split atom position with a ratio 9:1 indicative of a 10% substitution of the neighboring C{sup 4-} by C{sub 2}{sup 4-}. The actual composition has then to be described as R{sub 15}B{sub 4}C{sub 14.2}. The isoelectronic substitution does not change the electron partition of R{sub 15}B{sub 4}C{sub 14} which can be written as (R{sup 3+}){sub 15}(C{sup 4-}){sub 6}(CBC{sup 5-}){sub 4{center_dot}}e{sup -}. The electronic structure was studied with the extended Hueckel method. The investigated compounds Tb{sub 15}B{sub 4}C{sub 14}, Dy{sub 15}B{sub 4}C{sub 14} and Er{sub 15}B{sub 4}C{sub 14} are hard ferromagnets with Curie temperatures T{sub C}=145, 120 and 50 K, respectively. The coercive field B{sub C}=3.15 T for Dy{sub 15}B{sub 4}C{sub 14} is quite remarkable. - Graphical abstract: The ternary rare earth boride carbides R{sub 15}B{sub 4}C{sub 14} (R=Y, Gd-Lu) were prepared from the elements by arc-melting followed by annealing in silica tubes at 1270 K for 1 month. Tb{sub 15}B{sub 4}C{sub 14} is a new member of the rare-earth metal boride carbide series in which the finite quasi-molecular CBC entities as well as isolated C atoms are embedded in the voids of the metal atom matrix. The structure of Tb{sub 15}B{sub 4}C{sub 14} contains two types of slabs: one slab contains finite bent CBC units and isolated carbon atoms whereas another is formed only from octahedral coordinated single carbon atoms. The electronic structure for the idealized composition corresponds to an electron partitioning according to (Tb{sup 3+}){sub 15}(C{sup 4-}){sub 6}(CBC{sup 5-}){sub 4{center_dot}}e{sup -} giving rise to a single electron per formula for Tb-Tb framework bonding. The magnetism of the ternary rare earth boride carbides R{sub 15}B{sub 4}C{sub 14} (R=Tb, Dy, Er) is characterized by the onset of ferromagnetic order below T<150 K.« less
  • Electronic and thermal properties of chevron-type graphene nanoribbons can be widely tuned, making them interesting candidates for electronic and thermoelectric applications. In this paper, we use post-growth silicon intercalation to unambiguously access nanoribbons’ energy position of their electronic frontier states. These are otherwise obscured by substrate effects when investigated directly on the growth substrate. Finally, in agreement with first-principles calculations we find a band gap of 2.4 eV.