title: Tuning the electronic properties of boron nitride nanotube by mechanical uni-axial deformation: a DFT study.
abstract: 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.
authors.affiliation: Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 804, Taiwan. jushin-pon@mail.nsysu.edu.tw.
authors.forename: Shin-Pon
authors.initials: SP
authors.lastname: Ju
authors.forename: Yao-Chun
authors.initials: YC
authors.lastname: Wang
authors.forename: Ting-Wei
authors.initials: TW
authors.lastname: Lien