Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study

The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties,...

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Detalles Bibliográficos
Autores principales: Ju, Shin-Pon, Wang, Yao-Chun, Lien, Ting-Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2011
Materias:
Nano Express
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3211212/
https://www.ncbi.nlm.nih.gov/pubmed/21711682
http://dx.doi.org/10.1186/1556-276X-6-160
Descripción
Sumario:The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic properties of BNNTs not only depend on uni-axial strain, but on BNNT type. The variations in nanotube geometries, partial density of states of B and N atoms, B and N charges are also discussed for (8,0) and (5,5) BNNTs at different strains.

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