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

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.