Phonon modes at finite temperature in graphene and single-walled carbon nanotubes

TL;DR

This study investigates how phonon modes in graphene and SWCNTs behave at finite temperatures, revealing renormalization effects and providing a unified formula for phonon lifetime that aligns with experimental data.

Contribution

It demonstrates the temperature-dependent renormalization of flexural phonon modes and introduces a universal formula for phonon lifetime in graphene and SWCNTs.

Findings

Flexural mode spectrum in graphene becomes linear at finite temperature.

Flexural mode in SWCNT remains quadratic due to degeneracy.

Phonon lifetime follows a 560/T temperature dependence.

Abstract

The phonon modes at finite temperature in graphene and single-walled carbon nanotubes (SWCNT) are investigated by the mode projection technique combined with molecular dynamics simulation. It is found that the quadratic phonon spectrum of the flexural mode in graphene is renormalized into linear at finite temperature by the phonon-phonon scattering. Possible influence of this renormalization on the electron-phonon interaction and phonon thermal transport is analyzed. For the SWCNT, however the quadratic property of the phonon spectrum for the flexural mode can survive at finite temperature under protection of the two-fold degeneracy of the flexural mode in SWCNT due to its quasi-one-dimensional structure. The frequency and life time of optical phonon modes are also studied at different temperatures. In particular, the life time of the in-plane optical phonons in graphene and the axial optical phonon in SWCNT can be described by an uniform formula $\tau (T)=560/T$, which coincides with the experimental results.