https://doi.org/10.1140/epjb/e2015-60493-6
Regular Article
Structure, energetic stability and tunable electronic properties of BxCyNz armchair nanotubes: a theoretical study on the influence of diameter and local carbon concentration
1 Instituto de Física, Universidade
Federal da Bahia, Campus Universitário da Federação, 40170-115
Salvador, BA, Brazil
2 Departamento de Física, CCEN,
Universidade Federal da Paraíba, Caixa Postal 5008, João
Pessoa, PB,
Brazil
3 Instituto Nacional de Ciência e
Tecnologia em Energia e Ambiente – INCT&EA, Campus Universitário da Federação,
Universidade Federal da Bahia, 40170-280
Salvador, Bahia,
Brazil
a e-mail: jemimafis@gmail.com
Received:
22
June
2015
Received in final form:
6
July
2015
Published online:
21
September
2015
In this work we use density functional theory to perform a systematic theoretical study on the energetic stability, structure and electronic properties of armchair BxCyNz nanotubes consisting of C and BN phases segregated in opposite diametrically ribbons focusing the calculations on the influence of the tube diameter and local carbon concentration on such properties. Interestingly, we have found that these nanotubes stabilize in a form presenting an ellipsoidal profile for the cross section, in contrast to the usual circular shape. For each investigated diameter, we closely follow how the band gap evolves during the transformation of BN into a C tube as the atomic stripes are being replaced. In fact, we have found that nanotubes with the same minimum width of C region present the same band gap despite their different diameters. In particular we have found a variety of systems that have tunable band gaps ranging from 0.27 eV up to 1.72 eV which could become of interest for specific applications.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015