Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

被引:45
作者
Yang, Lina [1 ]
Minnich, Austin J. [1 ]
机构
[1] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA
关键词
FIGURE-OF-MERIT; THERMOELECTRIC FIGURE; PHONON TRANSPORT; SILICON; PERFORMANCE; GERMANIUM; DYNAMICS;
D O I
10.1038/srep44254
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earthabundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 ( 2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.
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页数:9
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