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Thermal transport of nanocrystalline Si is of great importance for theapplication of thermoelectrics. A better understanding of the modal thermalconductivity of nanocrystalline Si will be expected to benefit the efficiencyof thermoelectrics. In this work, the variance reduced Monte Carlo simulationwith full band of phonon dispersion is applied to study the modal thermalconductivity of nanocrystalline Si. Importantly, the phonon modal transmissionsacross the grain boundaries which are modeled by the amorphous Si interface arecalculated by the mode-resolved atomistic Greens function method. The predictedratios of thermal conductivity of nanocrystalline Si to that of bulk Si agreewell with that of the experimental measurements in a wide range of grain size.The thermal conductivity of nanocrystalline Si is decreased from 54 percent to3 percent and the contribution of phonons with mean free path larger than thegrain size increases from 30 percent to 96 percnet as the grain size decreasesfrom 550 nm to 10 nm. This work demonstrates that the full band Monte Carlosimulation using phonon modal transmission by the mode-resolved atomisticGreens function method can capture the phonon transport picture in complexnanostructures, and therefore can provide guidance for designing highperformance Si based thermoelectrics.

Quantitatively Predicting Modal Thermal Conductivity of Nanocrystalline Si by full band Monte Carlo simulations