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

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.