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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}
}