Monte Carlo Phonon Transport Simulator

By Mohammad Zunaidur Rashid1; Sasi Sekaran Sundaresan1; Shaikh S. Ahmed1

1. Southern Illinois University at Carbondale

Calculates thermal conductivity of semiconductors by solving the Boltzmann transport equation via particle-based Monte Carlo method

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Version 1.1 - published on 24 May 2018

doi:10.4231/D3N58CP09 cite this

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Abstract

This simulator calculates lattice thermal conductivity by solving Boltzmann Transport Equation (BTE) numerically using a particle-based Monte Carlo simulation. Monte Carlo based statistical approach to solve Boltzmann Transport Equation (BTE) has become a norm to investigate heat transport in semiconductors at sub-micron regime, owing to its ability to characterize realistically sized device geometries qualitatively. One of the primary issues with this technique is that the approach predominantly uses empirically fitted phonon dispersion relation as input to determine the properties of phonons so as to predict the thermal conductivity of specified material geometry. The empirically fitted dispersion relations assumes harmonic approximation thereby failing to account for thermal expansion, interaction of lattice waves, effect of strain on spring stiffness, and accurate phonon-phonon interaction. In this simulator, the phonon dispersion relation were calculated using a modified valence force-field model so that it can capture the effects of anharmonicity. Also, the effect of rough surfaces on thermal conductivity is treated by employing a fitting parameter that treats the roughness of the material surface.

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Credits

Mohammad Z. Rashid, Sasi S. Sundaresan, Shaikh S. Ahmed 

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This work was supported by the U.S. National Science Foundation Grant Nos. 1218839 and 1610474.

References

1. Rashid, M.Z.; Sundaresan, S.; Jayasekera, T.; Ahmed, S., "VFF-Monte Carlo framework for phonon transport in nanostructures," in Computational Electronics (IWCE), 2015 International Workshop on , vol., no., pp.1-2, 2-4 Sept. 2015

2. S. Mukherjee, K. Miao, A. Paul, N. Neophytou, R. Kim, M. Povolotsky, C. T. Kubris, A. Ajoy, B. Novakovic, J. Fonseca, H. llatikhameneh, S. Steiger, M. Mclennan, M. Lundstorm and G. Klimeck, Band Structure Lab, https://nanohub.org/resources/bandstrlab, 2015.

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  • Mohammad Zunaidur Rashid, Sasi Sekaran Sundaresan, Shaikh S. Ahmed (2018), "Monte Carlo Phonon Transport Simulator," https://nanohub.org/resources/mcpt. (DOI: 10.4231/D3N58CP09).

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  1. nanoelectronics