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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.
Mohammad Z. Rashid, Sasi S. Sundaresan, Shaikh S. Ahmed
This work was supported by the U.S. National Science Foundation Grant No. CCF-1218839.
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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