Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties
Based on first-principles calculations, the current study deeply explores the thermoelectric properties of the Zintl compound SrPdTe. We found that the anharmonic vibration of Pd atoms plays an important role in the quartic anharmonic effect and the temperature dependence of the thermal conductivity...
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| Veröffentlicht in: | The Journal of chemical physics 2024-02, Vol.160 (5) |
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| creator | Wang, Yue Zhao, Yinchang Meng, Sheng Ni, Jun Dai, Zhenhong |
| description | Based on first-principles calculations, the current study deeply explores the thermoelectric properties of the Zintl compound SrPdTe. We found that the anharmonic vibration of Pd atoms plays an important role in the quartic anharmonic effect and the temperature dependence of the thermal conductivity. In the crystalline structure, Sr atoms form octahedra with eight surrounding Te atoms, while Pd atoms are located in the gaps between the octahedra. This structure makes the strong atomic mean square displacement of Pd atoms the main factor leading to the ultralow thermal conductivity. The study also reveals the effects of phonon frequency renormalization and four-phonon scattering on heat transfer performance. Even considering the spin–orbit coupling effect, multiple secondary valence band tops maintain the power factor of the material at high temperatures, providing a potential opportunity for achieving excellent thermoelectric performance. |
| doi_str_mv | 10.1063/5.0185762 |
| format | Article |
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We found that the anharmonic vibration of Pd atoms plays an important role in the quartic anharmonic effect and the temperature dependence of the thermal conductivity. In the crystalline structure, Sr atoms form octahedra with eight surrounding Te atoms, while Pd atoms are located in the gaps between the octahedra. This structure makes the strong atomic mean square displacement of Pd atoms the main factor leading to the ultralow thermal conductivity. The study also reveals the effects of phonon frequency renormalization and four-phonon scattering on heat transfer performance. 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| ispartof | The Journal of chemical physics, 2024-02, Vol.160 (5) |
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| language | eng |
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| source | AIP Journals Complete |
| subjects | Anharmonicity Atomic structure First principles Heat transfer High temperature Phonons Power factor Spin-orbit interactions Temperature dependence Thermal conductivity Thermoelectricity Valence band Vibration |
| title | Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties |
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