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June 4, 2026Physical Chemistry Chemical Physics0 citations

Engineering Anisotropy and K-Atom Rattling Vibration for Superior n-Type Thermoelectric Performance in KAuSe 2

JWJiayao WangLSLuman ShangSZShuming Zeng

Key Points

  • The aim is to understand the structure-performance relationship of KAuSe2, a thermoelectric material.
  • First-principles calculations to analyze the material's structure.
  • Application of Boltzmann transport theory to assess thermoelectric performance.
  • Identified covalent bonds in the chain and their role in performance enhancement.
  • Demonstrated that weak ionic interactions influence thermoelectric efficiency.

Abstract

This study reveals the structure-performance relationship of the thermoelectric material KAuSe 2 through first-principles calculations and Boltzmann transport theory.Strong covalent bonds within the chain AuSe 2 and weak interlayer ionic interactions...

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Cite This Study

Wang et al. (2026) studied this question.

synapsesocial.com/papers/6a211852d499ed480b170e6fhttps://doi.org/10.1039/d6cp00855k
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