Electronic and optical properties of B-N doped carbon nanotubes and graphene: A first principles Study

Debnarayan Jana (*), Arka Bandyopadhyay

Department of Physics, University of Calcutta, 92 A.P.C Road, Kolkata-700009, India.

Carbon - Science and Technology 10/4 (2018) 38 - 50.

© Applied Science Innovations Private Limited, India.

Full Text (OPEN ACCESS): CST-315.pdf

 

Keywords: Graphene, carbon nanotubes, tetragonal graphene, B-N doping, optical properties, electronic properties. density functional theory (DFT).

Abstract: 2D materials as well as quasi-1D materials exhibit fascinating optical and electronic properties. Boron (B) and nitrogen (N) doping are of particular interest due to their expected modification of electronic hence optical properties. We have performed density functional theory (DFT) computations in the low frequency limit to calculate the band structure and dielectric constant of the B-N doped single wall carbon nanotubes (SWCNT) systems. Graphene sheet has been doped with individual B, N atoms along with the simultaneous B-N codoping with varying concentrations. Controllable band gaps have been observed to be induced in the systems for different concentrations of three different foreign species. Besides, the Raman spectrum of the B/N doped Tetragonal graphene (T-graphene) systems has been computed for characterization purpose. Among transition metals, doped in T-graphene system, Sc shows significant spin polarization. Further, the electronic structure and the relevant density of state (DOS) at Fermi energy of B-N doped T-graphene can be judiciously used for the electronic transport. Our theoretical results will serve as an important reference to fabricate various optoelectronic devices with nanoscale dimensions using B/N substitution in the carbon network.