Ab initio study of phonon-induced dephasing of electronic excitations in narrow graphene nanoribbons.

Vibrational dephasing of the lowest energy electronic excitations in the perfect (16,16) graphene nanoribbon (GNR) and those with the C2-bond insertion and rotation defects is studied with ab initio molecular dynamics. Compared to single-walled carbon nanotubes (SWCNTs) of similar size, GNRs shows very different properties. The dephasing in the ideal GNR occurs twice faster than that in the SWCNTs. It is induced primarily by the 1300 cm (-1) disorder mode seen in bulk graphite rather than by the 1600 cm (-1) C-C stretching mode as in SWCNTs. In contrast to SWCNTs, defects exhibit weaker electron-phonon coupling compared to the ideal system. Therefore, defects should present much less of a practical problem in GNRs compared to SWCNTs. The predicted optical line widths can be tested experimentally.