Investigation of Raman Spectra of B-Doped Carbon Nanotubes by Experimental, Computational and Simulation ‎Methods

In this paper due to the abundant and also different applications of carbon nanotubes doped with boron, molecular vibrations related to boron element were identified and investigated in B-doped carbon nanotubes by experimental, computational and simulation ‎methods. In the experimental approach, Raman spectra of MWCNTs and B- doped MWCNTs were recorded and the Raman active modes assigned to the relevant specific vibrations. In the computational approach, the vibrational frequencies of C-C and C-B (pure carbon chains and doped with boron) oscillators were simulated using simple harmonic oscillator model and shift of vibrational frequencies toward lower wavenumbers was observed. Finally, by software simulation approach, vibrational frequencies of carbon-carbon and carbon-boron were investigated using the Gaussian software. The D- band intensity increased as the boron concentration reached to 3% while the center of the peak downshifted by 8 cm-1 (1336 cm-1 ® 1328 cm-1). Doping of carbon nanotubes with the boron concentration in the range of 4 to 10% upshifted the D- band central position by 18 cm-1 (1328 cm-1® 1346 cm-1). The ID-IG ratio (the intensity of the disorder D mode divided by the intensity of the graphite G mode) was increased by B-doping of carbon nanotubes (0.75®1.5). In conclusion, the results of the present article reveals that the intensity and frequency variations of D and G modes in the pure and the B doped MWCNT structures were approved with acceptable accuracy by the experimental, computational and simulation methods.