Molecular dynamics investigation of the thermal conductivity of ternary silicon-germanium-tin alloys

被引：16

作者：

Lee, Yongjin ^{[1
,2
]}

Hwang, Gyeong S. ^{[1
]}

机构：

[1] Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA

[2] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China

来源：

JOURNAL OF PHYSICS D-APPLIED PHYSICS | 2017年 / 50卷 / 49期

关键词：

thermal conductivity; ternary Si-Ge-Sn alloy; non-equilibrium molecular dynamics; TOTAL-ENERGY CALCULATIONS; FIGURE-OF-MERIT; WAVE BASIS-SET; SEMICONDUCTORS; ENHANCEMENT; SIMULATION;

D O I：

10.1088/1361-6463/aa94a0

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A further reduction of the thermal conductivity (kappa) of silicon-germanium (SiGe) alloys is indispensable for their use as thermoelectric materials. Thus far, heteroatom-doped and nanostructured SiGe systems have been mainly synthesized and tested. This work presents a possibility of reducing the kappa of SiGe by alloying with tin (Sn). Our molecular dynamics simulations predict that the kappa of ternary SiGeSn alloys can be 40% lower than those of binary SiGe and GeSn alloys due mainly to increased mass disorder scattering of phonons. Our findings provide insight into the mechanism of kappa suppression in multielement alloys and guidance on how to design them for thermoelectric applications.

引用

页数：6

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