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Title: High Thermoelectric Power Factor in Intermetallic Co Si Arising from Energy Filtering of Electrons by Phonon Scattering

Abstract

Intermetallic compounds are usually poor thermoelectrics due to the high electronic densities of states at the Fermi level and concomitantly low Seebeck coefficients. However, intermetallic B20-type CoSi has been experimentally shown to attain remarkably large negative values of the Seebeck coefficient. We provide a theoretical explanation for this surprising fact using state-of-the-art first-principles calculations with explicit treatment of electron-phonon interactions. We find that the unique band structure of CoSi, which has both massless and heavy fermion bands near the Fermi level, facilitates strong scattering of the low-energy electrons by phonons into the heavy band, resulting in effective energy filtering and high thermal voltage. Our study predicts that a very large thermoelectric power factor of 80 μ W cm -1 K -2 or higher is experimentally accessible in the 300–600 K range and highlights a general principle for identifying intermetallic compounds with large thermopower.

Authors:
 [1];  [2];  [3];  [4]
  1. Northwestern Univ., Evanston, IL (United States)
  2. Univ. of California, Los Angeles, CA (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Yale Univ., New Haven, CT (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1513124
Alternate Identifier(s):
OSTI ID: 1493859
Report Number(s):
LLNL-JRNL-759529
Journal ID: ISSN 2331-7019; PRAHB2; 947891
Grant/Contract Number:  
AC52-07NA27344; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 11; Journal Issue: 2; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Xia, Y, Park, J, Zhou, F, and Ozolins, V. High Thermoelectric Power Factor in Intermetallic CoSi Arising from Energy Filtering of Electrons by Phonon Scattering. United States: N. p., 2019. Web. doi:10.1103/PhysRevApplied.11.024017.
Xia, Y, Park, J, Zhou, F, & Ozolins, V. High Thermoelectric Power Factor in Intermetallic CoSi Arising from Energy Filtering of Electrons by Phonon Scattering. United States. doi:10.1103/PhysRevApplied.11.024017.
Xia, Y, Park, J, Zhou, F, and Ozolins, V. Thu . "High Thermoelectric Power Factor in Intermetallic CoSi Arising from Energy Filtering of Electrons by Phonon Scattering". United States. doi:10.1103/PhysRevApplied.11.024017. https://www.osti.gov/servlets/purl/1513124.
@article{osti_1513124,
title = {High Thermoelectric Power Factor in Intermetallic CoSi Arising from Energy Filtering of Electrons by Phonon Scattering},
author = {Xia, Y and Park, J and Zhou, F and Ozolins, V},
abstractNote = {Intermetallic compounds are usually poor thermoelectrics due to the high electronic densities of states at the Fermi level and concomitantly low Seebeck coefficients. However, intermetallic B20-type CoSi has been experimentally shown to attain remarkably large negative values of the Seebeck coefficient. We provide a theoretical explanation for this surprising fact using state-of-the-art first-principles calculations with explicit treatment of electron-phonon interactions. We find that the unique band structure of CoSi, which has both massless and heavy fermion bands near the Fermi level, facilitates strong scattering of the low-energy electrons by phonons into the heavy band, resulting in effective energy filtering and high thermal voltage. Our study predicts that a very large thermoelectric power factor of 80 μ W cm-1 K-2 or higher is experimentally accessible in the 300–600 K range and highlights a general principle for identifying intermetallic compounds with large thermopower.},
doi = {10.1103/PhysRevApplied.11.024017},
journal = {Physical Review Applied},
number = 2,
volume = 11,
place = {United States},
year = {2019},
month = {2}
}

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