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首页> 外文期刊>Chemistry of Materials: A Publication of the American Chemistry Society >Optimization of the Electronic Band Structure and the Lattice Thermal Conductivity of Solid Solutions According to Simple Calculations: A Canonical Example of the Mg2Si1-x-yGexSny Ternary Solid Solution
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Optimization of the Electronic Band Structure and the Lattice Thermal Conductivity of Solid Solutions According to Simple Calculations: A Canonical Example of the Mg2Si1-x-yGexSny Ternary Solid Solution

机译：通过简单的计算优化固溶体的电子能带结构和晶格热导率：Mg2Si1-x-yGexSny三元固溶体的典范实例

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摘要

The dependence of the electronic band structure of Mg2Si0.3-xGexSn0.7 and Mg2Si0.3GeySn0.7-y (0 <= x, and y <= 0.05) ternary solid solutions on composition and temperature is explained by a simple linear model, and the lattice thermal conductivity of solid solutions with different Si/Ge/Sn ratios is predicted by the Adachi model. The experimental results show excellent consistency with the calculations, which suggests that the approach might be suitable for describing the electronic band structure and the lattice thermal conductivity of other solid solutions using these simple calculations. Beyond this, it is observed that the immiscible gap in the Mg2Si1-xSnx binary system is narrowed via the introduction of Mg2Ge. Moreover, for the Sb-doped solid solutions Mg-2.16(Si0.3GeySn0.7-y)(0.98)Sb-0.02 (0 <= y <= 0.05), the energy offset between the light conduction band and the heavy conduction band at higher temperatures (500-800 K) will decrease with an increase in Ge content, thus making a contribution to the conduction band degeneracy and enhancing the power factor in turn. Meanwhile, mass fluctuation and strain field scattering processes are enhanced when Ge is substituted for Sn in Mg-2.16(Si0.3GeySn0.7-y)(0.98)Sb-0.02 (0 <= y <= 0.05) because of the large discrepancy between the mass and size of Ge and Sn, and the lattice thermal conductivity is decreased as a consequence. Thus, the thermoelectric performance is improved, with the figure of merit ZT being >1.45 at similar to 750 K and the average ZT value being between 0.9 and 1.0 in the range of 300-800 K, which is one of the best results for Sb-doped Mg2Si1-x-yGexSny systems with a single phase.
机译：用简单的线性模型解释了Mg2Si0.3-xGexSn0.7和Mg2Si0.3GeySn0.7-y（0 <= x，y <= 0.05）三元固溶体的电子能带结构对组成和温度的依赖性，利用Adachi模型预测了不同Si / Ge / Sn比的固溶体的晶格热导率。实验结果与计算结果显示出极好的一致性，这表明使用这些简单的方法，该方法可能适用于描述其他固溶体的电子能带结构和晶格热导率。除此之外，还发现通过引入Mg2Ge可以缩小Mg2Si1-xSnx二元体系中不混溶的间隙。此外，对于掺杂Sb的固溶体Mg-2.16（Si0.3GeySn0.7-y）（0.98）Sb-0.02（0 <= y <= 0.05），光导带和重导带之间的能量偏移在较高温度（500-800 K）下，随着Ge含量的增加而降低，从而有助于导带的简并性，进而提高功率因数。同时，由于Ge取代Mg-2.16（Si0.3GeySn0.7-y）（0.98）Sb-0.02（0 <= y <= 0.05）中的Sn时，质量波动和应变场散射过程增强了在Ge和Sn的质量和尺寸之间，晶格热导率降低。因此，改进了热电性能，在750 K附近，品质因数ZT> 1.45，在300-800 K范围内，平均ZT值在0.9至1.0之间，这是Sb的最佳结果之一单相掺杂Mg2Si1-x-yGexSny系统。

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