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

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

doi:10.3390/molecules27196567

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

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

Authors

Affiliations

¹ Department of Applied Sciences (Physics), Punjab Engineering College (Deemed to be University), Chandigarh 160012, India.
² Solar Thermal and Power Plants Laboratory, Physical-Technical Institute, Uzbekistan Academy of Sciences, Chingiz Aitmatov St., 2, Tashkent 100084, Uzbekistan.
³ Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106, USA.
⁴ Department of Physics, Mata Sundri University Girls College, Mansa 151505, India.
⁵ Physics Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
⁶ Physics Department, Faculty of Science, Assiut University, Assiut 71516, Egypt.
⁷ Physics Department, Faculty of Education, Ain Shams University, Cairo 11771, Egypt.
⁸ ZJU-Hangzhou Global Scientific and Technological Innovation Center, School of Micro-Nano Electronics, Zhejiang University, Hangzhou 311200, China.
⁹ Department of Physics, Mehr Chand Mahajan DAV College for Women, Chandigarh 160036, India.

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.

Keywords: electronic structure; lattice thermal conductivity; phonon band structure; thermoelectric properties.

Grants and funding

This research received no external funding.