PdXSn（X = Zr，Hf）半赫斯勒合金的电子结构、声子谱及有效质量相关的热电性质

Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers.

作者信息

Rani Bindu, Wani Aadil Fayaz, Sharopov Utkir Bahodirovich, Patra Lokanath, Singh Jaspal, Ali Atif Mossad, Abd El-Rehim A F, Khandy Shakeel Ahmad, Dhiman Shobhna, Kaur Kulwinder

机构信息

Department of Applied Sciences (Physics), Punjab Engineering College (Deemed to be University), Chandigarh 160012, India.

Solar Thermal and Power Plants Laboratory, Physical-Technical Institute, Uzbekistan Academy of Sciences, Chingiz Aitmatov St., 2, Tashkent 100084, Uzbekistan.

出版信息

Molecules. 2022 Oct 4;27(19):6567. doi: 10.3390/molecules27196567.

DOI:10.3390/molecules27196567

PMID:36235103

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9571932/

Abstract

We hereby discuss the thermoelectric properties of PdXSn(X = Zr, Hf) half Heuslers in relation to lattice thermal conductivity probed under effective mass (hole/electrons) calculations and deformation potential theory. In addition, we report the structural, electronic, mechanical, and lattice dynamics of these materials as well. Both alloys are indirect band gap semiconductors with a gap of 0.91 eV and 0.82 eV for PdZrSn and PdHfSn, respectively. Both half Heusler materials are mechanically and dynamically stable. The effective mass of electrons/holes is (0.13/1.23) for Zr-type and (0.12/1.12) for Hf-kind alloys, which is inversely proportional to the relaxation time and directly decides the electrical/thermal conductivity of these materials. At 300K, the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest observed ZT value for PdZrSn and PdHfSn is 0.32 and 0.4, respectively.

摘要

在此，我们讨论了PdXSn（X = Zr，Hf）半赫斯勒合金的热电性能，这些性能与在有效质量（空穴/电子）计算和形变势理论下探测的晶格热导率相关。此外，我们还报告了这些材料的结构、电子、力学和晶格动力学。两种合金均为间接带隙半导体，PdZrSn和PdHfSn的带隙分别为0.91 eV和0.82 eV。两种半赫斯勒材料在力学和动力学上都是稳定的。Zr型合金的电子/空穴有效质量为（0.13/1.23），Hf型合金为（0.12/1.12），有效质量与弛豫时间成反比，直接决定了这些材料的电导率/热导率。在300K时，PdZrSn的晶格热导率为15.16 W/mK，PdHfSn为9.53 W/mK。PdZrSn和PdHfSn观测到的最高ZT值分别为0.32和0.4。