Phonon transport in large scale carbon-based disordered materials: Implementation of an efficient order-N and real-space Kubo methodology

Abstract

We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats efficiently the time-dependent propagation of phonon wave packets in real space, and this dynamics is related to the calculation of the thermal conductance. Without loss of generality, we validate the accuracy of the method by comparing the calculated phonon mean free paths in disordered carbon nanotubes (isotope impurities) with other approaches, and further illustrate its upscalability by exploring the thermal conductance features in large width edge-disordered graphene nanoribbons (up to ~20 nm), which is out of the reach of more conventional techniques. We show that edge-disorder is the most important scattering mechanism for phonons in graphene nanoribbons with realistic sizes and thermal conductance can be reduced by a factor of ~10.

Accepted for publication in Physical Review B - Rapid Communications

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• Linear Scaling Quantum Transport Methodologies
• Efficient linear scaling method for computing the thermal conductivity of disordered materials
• Rayleigh waves, surface disorder, and phonon localization in nanostructures
• Low-dimensional phonon transport effects in ultra-narrow, disordered graphene nanoribbons
• Strain dependence of the heat transport properties of graphene nanoribbons
• Electron and phonon transport in twisted graphene nanoribbons
• Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions
• Tuning thermal transport in graphene via combinations of molecular antiresonances