Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities
AUTOR(ES)
Gomes, Fernando, Dmitriev, Victor, Nascimento, Clerisson
FONTE
J. Microw. Optoelectron. Electromagn. Appl.
DATA DE PUBLICAÇÃO
2014-12
RESUMO
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 Dπ(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.
Documentos Relacionados
- Conformational analysis and electronic structure of chiral carbon and carbon nitride nanotubes
- Electronic and structural properties of two mirrored boron-nitride nanocones with 240º disclination
- THE STRUCTURE AND PROPERTIES OF GRAPHITE AND BORON NITRIDE
- Nanoosciladores atomísticos de nanotubos de Carbono e de Nitreto de Boro
- Study of Electronic Structure of nanobelts Boron Nitride using calculations First Principles