School of Civil Engineering and Geomatics, Southwest Petroleum University, Chengdu 610500, People's Republic of China.
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, People's Republic of China.
J Phys Condens Matter. 2023 Jun 28;35(39). doi: 10.1088/1361-648X/acdb1f.
Recently, the HfCl-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 HfCl-type materials with excellent TE properties, we focus on the TE properties of ZrClmonolayer 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 ZrClreach 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 invalues is observed. Our study reveals that both n-type and p-type ZrClmonolayers have the potential for future TE applications.
最近，HfCl 型材料作为功能材料引起了广泛的关注，因为它们在热电 (TE) 应用中有巨大的潜力。然而，到目前为止，相关的研究仍然很少。为了探索具有优异 TE 性能的 HfCl 型材料，我们专注于 ZrCl 单层的 TE 性能，并基于第一性原理计算和玻尔兹曼输运方程来计算 TE 参数。虽然与一些典型的 TE 材料相比，它表现出更好的热输运性能，从而具有更高的晶格热导率，但 p 型和 n 型 ZrCl 的优值因子 () 分别达到了惊人的 3.90 和 3.60，这主要归因于更大的电导率和更高的功率因子。此外，由于-和-方向的电导率存在显著差异，观察到了较大的各向异性。我们的研究表明，n 型和 p 型 ZrCl 单层都有潜力应用于未来的 TE 领域。
