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Rare Metals

, Volume 37, Issue 4, pp 316–325 | Cite as

Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

  • Chongze Hu
  • Peter Ni
  • Li Zhan
  • Huijuan Zhao
  • Jian He
  • Terry M. Tritt
  • Jingsong Huang
  • Bobby G. Sumpter
Article
  • 285 Downloads

Abstract

CoSb3-based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades. Doping and filling, to the first order, alter the crystal lattice constant of CoSb3 in the context of “chemical pressure.” In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., “physical pressure,” impact the electronic band structure, Seebeck coefficient, and power factor of pristine CoSb3. It is found that hydrostatic pressure enlarges the band gap, suppresses the density of states (DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum (CBM). By contrast, hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb3, which is further supported by our carrier concentration studies. These results provide valuable insight into the further improvement of thermoelectric performance of CoSb3-based skutterudites via a synergy of physical and chemical pressures.

Keywords

CoSb3 skutterudite Hydrostatic loadings Mechanical properties Electronic structure Seebeck coefficient Thermoelectrics 

Notes

Acknowledgements

This research was conducted at the Center for Nanophase Materials Sciences, which is a US Department of Energy Office of Science User Facility, and used resources of the National Energy Research Scientific Computing Center, which are supported by the Office of Science of the US Department of Energy (Nos. DE-AC05-00OR22750 and DE-AC02-05-CH11231). Chongze Hu and Jian He would like to acknowledge the support of National Science Foundation (No. DMR-1307740).

Supplementary material

12598_2018_1000_MOESM1_ESM.docx (1.4 mb)
Supplementary material 1 (DOCX 1483 kb)

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Copyright information

© The Nonferrous Metals Society of China and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Mechanical EngineeringClemson UniversityClemsonUSA
  2. 2.Department of Mechanical EngineeringUniversity of Minnesota-Twin CitiesMinneapolisUSA
  3. 3.Montgomery High SchoolSkillmanUSA
  4. 4.Department of Physics and AstronomyClemson UniversityClemsonUSA
  5. 5.Center for Nanophase Materials Sciences and Computational Sciences and Engineering DivisionOak Ridge National LaboratoryOak RidgeUSA

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