structure and electronic properties of single–walled zigzag bn and b3c2n3 nanotubes using first-principles methods

Authors

n. bahrami panah

department of chemistry, payame noor university, p.o. box. 19395-3697, tehran, iran. r. vaziri

department of chemistry, k. n. toosi university of technology, p.o. box. 15875-4416, tehran, iran.

abstract

the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the corresponding value for bnnts. it was found that in both types of nanotube (bnnts and b3c2n3nts), the band gap energy is increased as the diameter of the tubes becomes larger and also these nanotubes are semiconductors with direct band gap. although the band gap energy of the bn tubes are much larger than that of b3c2n3 ones, they have similar dependence on the diameter of the tubes and a semiconducting characteristic is maintained. there is a peak near the conduction band in b3c2n3nt nanotubes. thus, energy gaps are reduced. these kind of ternary bcn nanotubes are of n–type semiconductors.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

full text

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...

full text

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

15 صفحه اول

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

full text

First principle study of structural and electronic transport properties for electrically doped zigzag single wall GaAs nanotubes

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...

full text

First principle study of structural and electronic transport properties for electrically doped zigzag single wall GaAs nanotubes

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...

full text

My Resources

Save resource for easier access later


Journal title:
international journal of nano dimension

جلد ۶، شماره ۲، صفحات ۱۵۷-۱۶۵

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023