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metadata.dc.type: Artigo de Periódico
Issue Date: Dec-2014
metadata.dc.creator: GOMES, Fernando Antonio Pinheiro
DMITRIEV, Victor Alexandrovich
NASCIMENTO, Clerisson Monte do
Title: Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities
Citation: GOMES, Fernando Antonio Pinheiro; DMITRIEV, Victor Alexandrovich; NASCIMENTO, Clerisson Monte do. Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities. Journal of Microwaves, Optoelectronics and Electromagnetic Applications, São Caetano do Sul, v. 13, n. 2, p. 214-222, dez. 2014. Disponível em: <>. Acesso em: 4 nov. 2015. <>.
Abstract: The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.
Keywords: Nanotubos de nitreto de boro
Impureza intrínseca
Densidade de estados
ISSN: 2179-1074
metadata.dc.rights: Acesso Aberto
Appears in Collections:Artigos Científicos - FEE/ITEC

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