Origin of Low Thermal Conductivity in In4Se3

Son D.N. Luu, Andrew R. Supka, Van Huy Nguyen, Dai Viet N. Vo, Nguyen T. Hung, Krzysztof T. Wojciechowski, Marco Fornari, Paz Vaqueiro

Research output: Contribution to journalArticlepeer-review

Abstract

In4Se3 is an attractive n-type thermoelectric material for midrange waste heat recovery, owing to its low thermal conductivity (∼0.9 W·m- 1·K-1 at 300 K). Here, we explore the relationship between the elastic properties, thermal conductivity, and structure of In4Se3. The experimentally determined average sound velocity (2010 m·s-1), Young's modulus (47 GPa), and Debye temperature (198 K) of In4Se3 are rather low, indicating considerable lattice softening. This behavior, which is consistent with low thermal conductivity, can be related to the complex bonding found in this material, in which strong covalent In-In and In-Se bonds coexist with weaker electrostatic interactions. Phonon dispersion calculations show that Einstein-like modes occur at ≈30 cm-1. These Einstein-like modes can be ascribed to weakly bonded In+ cations located between strongly bonded [(In3)5+(Se2-)3]- layers. The Grüneisen parameter for the soft-bonded In+ at the frequencies of the Einstein-like modes is large, indicating a high degree of bond anharmonicity and hence increased phonon scattering. The calculated thermal conductivity and elastic properties are in good agreement with experimental results.

Original languageEnglish
Pages (from-to)12549-12556
Number of pages8
JournalACS Applied Energy Materials
Volume3
Issue number12
DOIs
Publication statusPublished - 2020 Dec 28

Keywords

  • Grüneisen parameter
  • lattice softening
  • lone pair
  • thermal conductivity
  • thermoelectric materials

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Energy Engineering and Power Technology
  • Electrochemistry
  • Materials Chemistry
  • Electrical and Electronic Engineering

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