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

Jiayao Wang; Luman Shang; Shuming Zeng; Yu Wu; Chenhan Liu

doi:10.1039/d6cp00855k

January 1, 2026Physical Chemistry Chemical Physics

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

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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.

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Implication

Reveals structure-performance relationships to improve thermoelectric performance in KAuSe2, suggesting new material designs.

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/6a211852d499ed480b170e6f https://doi.org/10.1039/d6cp00855k

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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