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

Yongjin Lee, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

A further reduction of the thermal conductivity (κ) 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 κ of SiGe by alloying with tin (Sn). Our molecular dynamics simulations predict that the κ 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 κ suppression in multielement alloys and guidance on how to design them for thermoelectric applications.

Original languageEnglish
Article number494001
JournalJournal of Physics D: Applied Physics
Volume50
Issue number49
DOIs
StatePublished - 14 Nov 2017

Keywords

  • Non-equilibrium molecular dynamics
  • Ternary Si-Ge-Sn alloy
  • Thermal conductivity

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