| Cite this article as: Gao Rong-Man. First-principles study and pressure tuning of the thermoelectric properties of ZrTe5 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2026, 43: 056002 (in Chinese) |
| First-principles study and pressure tuning of the thermoelectric properties of ZrTe5 |
| Hits 228 Download times 2 Received:March 15, 2025 Revised:May 07, 2025 |
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| DOI
10.19855/j.1000-0364.2026.056002 |
| Key Words
ZT value Topological material ZrTe5 First-principles calculations Pressure |
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| Abstract
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| Thermoelectric materials can provide effective solutions for mitigating energy crises and environmental pollution. In this study, based on density functional theory and the Boltzmann transport equation, the electronic structure and thermoelectric transport properties of bulk {\rm ZrTe}_5 are investigated under both equilibrium and various pressure conditions. The results indicate that under the constant relaxation time approximation, the peak ZT value of {\rm ZrTe}_5 along the y-direction at room temperature (300 K) can reach 0.94, and it can be further enhanced to 1.58 at 600 K. Under pressures of 1 GPa and 2 GPa, the peak ZT values at room temperature can reach 1.05 and 0.97, respectively, and at 500 K, they rise further to 1.55 and 1.35. However, when the pressure exceeds 3 GPa, the ZT value decreases. These findings suggest that {\rm ZrTe}_5 is a promising n-type thermoelectric material in the mid-to-low temperature range, capable of operating and maintaining stable performance under a certain pressure environment (< 3 GPa). |
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