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Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson, Kenju Yasuoka, Atsushi Togo, Isao Tanaka, Aron Walsh
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In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In thermoelectric materials, this resistance due to anharmonicity should be maximised for optimal performance. We use a first-principles lattice-dynamics approach to explore the changes in lattice dynamics across an isostructural series where the average atomic mass is conserved: ZnS to CuGaS₂ to Cu₂ZnGeS₄. Our results demonstrate an enhancement of phonon interactions in the multernary materials, and confirm that lattice thermal conductivity can be controlled independently of the average mass and local coordination environments.
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