Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials
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2026
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| _version_ | 1866914507586011136 |
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| author | Xia, Zhonghao Reticcioli, Michele Wang, Yateng Yang, Yali Stroppa, Alessandro He, Jiangang |
| author_facet | Xia, Zhonghao Reticcioli, Michele Wang, Yateng Yang, Yali Stroppa, Alessandro He, Jiangang |
| contents | High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical conductivity ($σ$), Seebeck coefficient ($S$), and lattice thermal conductivity ($κ_{\mathrm{L}}$). Layered compounds can effectively suppress $κ_{\mathrm{L}}$ along the cross-plane direction owing to weak interlayer interactions; however, they often suffer from low carrier mobility ($μ$) caused by limited band dispersion and strong polar optical phonon (POP) scattering. Here, we perform high-throughput density functional theory calculations to screen 236 layered semiconductors and identify candidates with low effective mass ($m^{*}$) and weak POP scattering. We identify 23 compounds with high cross-plane $μ$, among which 14 exhibit large power factors ($S^{2}σ$). Notably, GaGe$_{2}$Te stands out with exceptionally high cross-plane $σ$ and power factor, enabled by a favorable combination of small $m^{*}$ and a small ionic dielectric constant. Simultaneously, GaGe$_{2}$Te exhibits an ultralow cross-plane $κ_{\mathrm{L}}$ of 0.57~W~m$^{-1}$~K$^{-1}$ at 300~K, originating from weak interlayer bonding and pronounced phonon anharmonicity. These results demonstrate an effective strategy to decouple electron and phonon transport in layered materials by mitigating POP scattering, thereby providing a promising pathway toward high-performance thermoelectric materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_23328 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials Xia, Zhonghao Reticcioli, Michele Wang, Yateng Yang, Yali Stroppa, Alessandro He, Jiangang Materials Science High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical conductivity ($σ$), Seebeck coefficient ($S$), and lattice thermal conductivity ($κ_{\mathrm{L}}$). Layered compounds can effectively suppress $κ_{\mathrm{L}}$ along the cross-plane direction owing to weak interlayer interactions; however, they often suffer from low carrier mobility ($μ$) caused by limited band dispersion and strong polar optical phonon (POP) scattering. Here, we perform high-throughput density functional theory calculations to screen 236 layered semiconductors and identify candidates with low effective mass ($m^{*}$) and weak POP scattering. We identify 23 compounds with high cross-plane $μ$, among which 14 exhibit large power factors ($S^{2}σ$). Notably, GaGe$_{2}$Te stands out with exceptionally high cross-plane $σ$ and power factor, enabled by a favorable combination of small $m^{*}$ and a small ionic dielectric constant. Simultaneously, GaGe$_{2}$Te exhibits an ultralow cross-plane $κ_{\mathrm{L}}$ of 0.57~W~m$^{-1}$~K$^{-1}$ at 300~K, originating from weak interlayer bonding and pronounced phonon anharmonicity. These results demonstrate an effective strategy to decouple electron and phonon transport in layered materials by mitigating POP scattering, thereby providing a promising pathway toward high-performance thermoelectric materials. |
| title | Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.23328 |