Unexpectedly high thermoelectric performance of anisotropic Zr2Cl4monolayer

Xiaoping Wang; Hangbo Qi; Ning Wang; Zishen Wang; Wenkai Tang; Zhihai Tan; Zhe Zhu; Meng Zhang; Chen Shen

doi:10.1088/1361-648X/acdb1f

Unexpectedly high thermoelectric performance of anisotropic Zr₂Cl₄monolayer

J Phys Condens Matter. 2023 Jun 28;35(39). doi: 10.1088/1361-648X/acdb1f.

Authors

Xiaoping Wang¹, Hangbo Qi², Ning Wang³, Zishen Wang⁴, Wenkai Tang¹, Zhihai Tan¹, Zhe Zhu¹, Meng Zhang⁵, Chen Shen⁶

Affiliations

¹ School of Civil Engineering and Geomatics, Southwest Petroleum University, Chengdu 610500, People's Republic of China.
² School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, People's Republic of China.
³ School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, People's Republic of China.
⁴ Department of Physics, National University of Singapore, Singapore 119077, Singapore.
⁵ School of Civil Engineering, Hebei University of Engineering, Handan 056038, People's Republic of China.
⁶ Institute of Materials Science, Technical University of Darmstadt, Darmstadt 64287, Germany.

PMID: 37267971
DOI: 10.1088/1361-648X/acdb1f

Abstract

Recently, the Hf₂Cl₄-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 Hf₂Cl₄-type materials with excellent TE properties, we focus on the TE properties of Zr₂Cl₄monolayer 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 (ZT) of both p-type and n-type Zr₂Cl₄reach 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 thex- andy-direction, strong anisotropy inZTvalues is observed. Our study reveals that both n-type and p-type Zr₂Cl₄monolayers have the potential for future TE applications.

Keywords: Boltzmann transport; Zr2Cl4 monolayer; anisotropy; first-principles calculations; thermoelectric.

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