Raman and IR signature of pristine and BN- doped γ-graphyne from first-principle

Abstract

The present paper aims to provide in-depth analysis of Raman and IR spectra as well as the assigned vibrational modes of pristine and BN substituted graphynes, considering different dopant sites and concentrations. We have explored the implication of vibrational modes related with the Raman and IR line of pristine graphyne and BN-doped graphynes. The Raman and IR spectra of BN substituted graphyne show quite distinct feature than pristine graphyne and monolayer h-BN sheet. It also shows regular dependence on doping site as well as doping concentrations. Raman spectra help to detect the substitution site of BN while IR spectra help to identify the BN concentration. Hence the combination of IR and Raman spectra would be useful in detecting BN-doped graphyne during synthesis. Thus this study would help the experimentalist in sample characterization in near future.