July 25, 2024
Somayeh Behzad

Somayeh Behzad

Academic rank: Associate professor
Education: Ph.D in Physics


Electronic structure and optical properties of boron nitride nanotube bundles from first principles
Type Article
Researchers Somayeh Behzad


The electronic and optical properties of bundled armchair and zigzag boron nitride nanotubes (BNNTs) are investigated by using density functional theory. Owing to the inter-tube coupling, the dispersions along the tube axis and in the plane perpendicular to the tube axis of BNNT bundles are significantly varied, which are characterized by the decrease of band gap, the splitting of the doubly degenerated states, the expansions of valence and conduction bands. The calculated dielectric functions of the armchair and zigzag bundles are similar to that of the isolated tubes, except for the appearance of broadened peaks, small shifts of peak positions about 0.1 eV and increasing of peak intensities.