Abstract
ABSTRACTBy using the B3LYP/6-31G (d, p) density functional level of theory, the structural and magnetic properties of the BNNT (6,3), C(B)BN6-3, C(N) BNNT (6,3), BNNT (6,3) two caps, C(B) BNNT (6,3) – two caps and C(N) BNNT (6,3) – two caps have been studied. The effects of the substitution of the boron or nitrite atom by carbon atom impurity and closing two- ends of nanotube have been investigated in this study. The substituted atom type and closing two-ends of nanotube type on the value of the and the abstract value changes from 0.36 to 1.055 . Also, the s of the nanotubes indicate the changes between 1.25 eV and 6.11 eV where the smallest and the highest belong to BN6-3 and C(B) BNNT (6, 3) – two caps. Thus, it seems that the mentioned nanotubes can be used to produce the semiconductors with various band gaps.
Published Version
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