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Thermoelectric properties of nanoporous Ge

机译:纳米多孔Ge的热电性能

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摘要

We computed thermoelectric properties of nanoporous Ge (np-Ge) with aligned pores along the [001] direction through a combined classical molecular dynamics and first-principles electronic structure approach. A significant reduction in the lattice thermal conductivity of np-Ge leads to a 30-fold increase in the thermoelectric figure-of-merit (ZT) compared to that of bulk. Detailed comparisons with the recently proposed np-Si show that although the maximum ZT (ZT[subscript max]) of Ge is nine times larger than that of Si in the bulk phase, ZT[subscript max] of np-Ge is twice as large as that of np-Si due to the similarity in lattice thermal conductivity of the two np systems. Moreover, ZT[subscript max] is found to occur at a carrier concentration two orders of magnitude lower than that for with np-Si due to the dissimilarities in their electronic structure.
机译:我们通过组合的经典分子动力学和第一原理电子结构方法计算纳米孔Ge(NP-Ge)的热电性能,具有与[001]方向对齐的孔。与体积相比,NP-GE的晶格导热率的晶格导热率的显着降低导致热电数字(ZT)增加30倍。与最近提出的NP-SI进行详细的比较表明,虽然GE的最大ZT(ZT [下标])比批量相中的SI大9倍,但NP-GE的ZT [下标max]是大的两倍作为NP-SI的由于两个NP系统的晶格导热系数的相似性。此外,发现ZT [下标max]在载波浓度下发生两个数量级,其数量级低于其电子结构中的异化而低于NP-SI。

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