Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2

Yibo Gao; Ting Zhao; Min Li; Hui Wang

doi:10.1039/d5cp04931h

January 1, 2026Physical Chemistry Chemical Physics

Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2

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Key Points

The research aims to explore how high-order anharmonicity affects the thermoelectric properties of K3Au3Sb2.
Performed first-principles calculations to analyze material properties.
Applied self-consistent phonon theory to assess phonon behavior.
Utilized the Boltzmann transport equation for thermal transport analysis.
Identified a significant enhancement in thermoelectric performance due to high-order anharmonic effects.
Showed that synergistic lone-pair electrons and rattling modes contribute to improved thermal conductivity.
Demonstrated that high anharmonicity leads to optimal thermal transport efficiency.

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Implication

Investigates the thermoelectric properties of K3Au3Sb2, highlighting high-order anharmonicity's role.

Abstract

Using first-principles calculations, self-consistent phonon theory and Boltzmann transport equation, we investigate the effect of high-order anharmonicity on the thermal transport and thermoelectric properties of K3Au3Sb2. Through examination of atomic...

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Gao et al. (2026) studied this question.

synapsesocial.com/papers/6a06b81ce7dec685947aaa7e https://doi.org/10.1039/d5cp04931h

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Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2

Key Points

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Implication

Abstract

Discussion

Cite This Study

Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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