Decoupled anisotropic Charge-Phonon Transport Enables Exceptional n-Type Thermoelectric Performance in CuBiSCl$_2$
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866910901627518976 |
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| author | Wu, Yu Chen, Ying Zeng, Shuming Zhou, Liujiang Liu, Chenhan |
| author_facet | Wu, Yu Chen, Ying Zeng, Shuming Zhou, Liujiang Liu, Chenhan |
| contents | First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl$_2$. The material achieves superior electron mobility (138 cm$^2$/V$\cdot$s at 300 K) through delocalized Bi-6\textit{p}/S-3\textit{p} networks while maintaining ultralow lattice thermal conductivity (0.40 W/mK at 300 K) via Cu-dominated anharmonic phonon scattering - both optimized along the same crystallographic direction. This simultaneous optimization originates from the anisotropic bonding hierarchy where [BiSCl$_2$]$_n$ ribbons enable efficient charge transport along \textit{a}-axis, while the soft vibrational modes associated with Cu atoms strongly scatter heat-carrying phonons. The resulting high power factor (1.71 mW/mK$^2$ at 700 K) and peak \textit{ZT} of 1.57 establish CuBiSCl$_2$ as a model system that realizes the long-sought "phonon glass-electron crystal" paradigm through crystallographically engineered transport channels. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_01319 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Decoupled anisotropic Charge-Phonon Transport Enables Exceptional n-Type Thermoelectric Performance in CuBiSCl$_2$ Wu, Yu Chen, Ying Zeng, Shuming Zhou, Liujiang Liu, Chenhan Materials Science First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl$_2$. The material achieves superior electron mobility (138 cm$^2$/V$\cdot$s at 300 K) through delocalized Bi-6\textit{p}/S-3\textit{p} networks while maintaining ultralow lattice thermal conductivity (0.40 W/mK at 300 K) via Cu-dominated anharmonic phonon scattering - both optimized along the same crystallographic direction. This simultaneous optimization originates from the anisotropic bonding hierarchy where [BiSCl$_2$]$_n$ ribbons enable efficient charge transport along \textit{a}-axis, while the soft vibrational modes associated with Cu atoms strongly scatter heat-carrying phonons. The resulting high power factor (1.71 mW/mK$^2$ at 700 K) and peak \textit{ZT} of 1.57 establish CuBiSCl$_2$ as a model system that realizes the long-sought "phonon glass-electron crystal" paradigm through crystallographically engineered transport channels. |
| title | Decoupled anisotropic Charge-Phonon Transport Enables Exceptional n-Type Thermoelectric Performance in CuBiSCl$_2$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.01319 |