Magnetic and structural properties of BNC nanotubes

ABSTRACT

By 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 $M_T$ and the abstract value $M_T$ changes from 0.36 ${\mu }_B$ to 1.055 ${\mu }_B$. Also, the $\mathrm{\Delta }E$s of the nanotubes indicate the changes between 1.25 eV and 6.11 eV where the smallest and the highest $\mathrm{\Delta }E$ 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Density functional of theory
• magnetic moment BNNT
• BNNT

Disclosure statement

No potential conflict of interest was reported by the authors.