Vibrational Lifetimes and Phonons Mean Free Path of Graphene Using Molecular Dynamics and Spectral Energy Density

Document Type : Full length research Paper

Authors

Department of physics, Payame Noor university (PNU), P.O. Box 19395-3697, Tehran, Iran

Abstract

In this research we performed molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the thermal transport in graphene. Atomic velocities derived from MD and spectral energy density (SED) analysis are used to obtain the lifetimes and mean free paths (MFP) of individual phonon modes. Our calculations show that acoustical phonons ZA, LA and TA phonons have larger lifetimes and MFP so they have more contribution in thermal conductivity. Among Optical phonons, ZO, out of plane modes, have longer lifetimes respect to LO and TO phonon modes but because of little group velocity their contribution in thermal conductivity is negligible.

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References

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Journal of Research on Many-body Systems
Volume 12, Issue 3 - Serial Number 34
autumn 2022
December 2022
Pages 29-37

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History

  • Receive Date: 10 June 2020
  • Revise Date: 27 March 2022
  • Accept Date: 20 July 2022

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