Unexpectedly high thermoelectric performance of anisotropic Zr 2 Cl 4 monolayer

Recently, the Hf Cl -type materials as functional materials have attracted broad interest because of their enormous potential in thermoelectric (TE) applications. However, relevant investigations are still scarce up to now. To explore the Hf Cl -type materials with excellent TE properties, we focus...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2023-10, Vol.35 (39), p.394001
Main Authors: Wang, Xiaoping, Qi, Hangbo, Wang, Ning, Wang, Zishen, Tang, Wenkai, Tan, Zhihai, Zhu, Zhe, Zhang, Meng, Shen, Chen
Format: Article
Language:English
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Summary:Recently, the Hf Cl -type materials as functional materials have attracted broad interest because of their enormous potential in thermoelectric (TE) applications. However, relevant investigations are still scarce up to now. To explore the Hf Cl -type materials with excellent TE properties, we focus on the TE properties of Zr Cl monolayer and calculate the TE parameters based on first-principles calculations and Boltzmann transport equation. Although, as compared to some typical TE materials, it exhibits better heat transport and thus higher lattice thermal conductivity, the figure of merits ( ) of both p-type and n-type Zr Cl reach an unexpectedly high value of 3.90 and 3.60, respectively, owing to the larger electrical conductivity and higher power factor. Additionally, owing to the prominent difference in electrical conductivity between the - and -direction, strong anisotropy in values is observed. Our study reveals that both n-type and p-type Zr Cl monolayers have the potential for future TE applications.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/acdb1f