Atomistic origin of low thermal conductivity in quaternary chalcogenides Cu(Cd, Zn)$_2$InTe$_4$
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866912640481099776 |
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| author | Jana, Nirmalya Agarwal, Amit Pal, Koushik |
| author_facet | Jana, Nirmalya Agarwal, Amit Pal, Koushik |
| contents | Crystalline semiconductors with intrinsically low lattice thermal conductivity ($\mathcal{K}$) are vital for device applications such as barrier coatings and thermoelectrics. Quaternary chalcogenide semiconductors such as CuCd$_2$InTe$_4$ and CuZn$_2$InTe$_4$ are experimentally shown to exhibit low $\mathcal{K}$, yet its microscopic origin remains poorly understood. Here, we analyse their thermal transport mechanisms using a unified first-principles framework that captures both the Peierls (particle-like propagation, $\mathcal{K}_P$) and coherence (wave-like tunneling, $\mathcal{K}_C$) mechanisms of phonon transport. We show that extended antibonding states below the Fermi level lead to enhanced phonon anharmonicity and strong scattering of heat-carrying phonon modes, suppressing $\mathcal{K}$ in these chalcogenides. We show that $\mathcal{K}_P$ dominates the total thermal conductivity, while $\mathcal{K}_C$ remains negligible even under strong anharmonicity of the phonon modes. The heavier Cd ions in CuCd$_2$InTe$_4$ induce greater acoustic-optical phonon overlap and scattering compared to CuZn$_2$InTe$_4$, further lowering thermal conductivity of the former. Additionally, grain boundary scattering in realistic samples contributes to further suppression of thermal transport. Our findings establish the atomistic origins of low $\mathcal{K}$ in quaternary chalcogenides and offer guiding principles for designing low-thermal-conductivity semiconductors. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_09040 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Atomistic origin of low thermal conductivity in quaternary chalcogenides Cu(Cd, Zn)$_2$InTe$_4$ Jana, Nirmalya Agarwal, Amit Pal, Koushik Materials Science Mesoscale and Nanoscale Physics Computational Physics Quantum Physics Crystalline semiconductors with intrinsically low lattice thermal conductivity ($\mathcal{K}$) are vital for device applications such as barrier coatings and thermoelectrics. Quaternary chalcogenide semiconductors such as CuCd$_2$InTe$_4$ and CuZn$_2$InTe$_4$ are experimentally shown to exhibit low $\mathcal{K}$, yet its microscopic origin remains poorly understood. Here, we analyse their thermal transport mechanisms using a unified first-principles framework that captures both the Peierls (particle-like propagation, $\mathcal{K}_P$) and coherence (wave-like tunneling, $\mathcal{K}_C$) mechanisms of phonon transport. We show that extended antibonding states below the Fermi level lead to enhanced phonon anharmonicity and strong scattering of heat-carrying phonon modes, suppressing $\mathcal{K}$ in these chalcogenides. We show that $\mathcal{K}_P$ dominates the total thermal conductivity, while $\mathcal{K}_C$ remains negligible even under strong anharmonicity of the phonon modes. The heavier Cd ions in CuCd$_2$InTe$_4$ induce greater acoustic-optical phonon overlap and scattering compared to CuZn$_2$InTe$_4$, further lowering thermal conductivity of the former. Additionally, grain boundary scattering in realistic samples contributes to further suppression of thermal transport. Our findings establish the atomistic origins of low $\mathcal{K}$ in quaternary chalcogenides and offer guiding principles for designing low-thermal-conductivity semiconductors. |
| title | Atomistic origin of low thermal conductivity in quaternary chalcogenides Cu(Cd, Zn)$_2$InTe$_4$ |
| topic | Materials Science Mesoscale and Nanoscale Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2510.09040 |