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Elemental tellurium as a chiral p-type thermoelectric material

Peng, Hua and Kioussis, Nicholas and Snyder, G. Jeffrey (2014) Elemental tellurium as a chiral p-type thermoelectric material. Physical Review B, 89 (19). Art. No. 195206. ISSN 1098-0121. doi:10.1103/PhysRevB.89.195206.

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The thermoelectric transport properties of elemental tellurium are investigated by density functional theory combined with the Boltzmann transport equation in the rigid band approximation. We find that the thermoelectric transport properties parallel and perpendicular to the helical chains are highly asymmetric (almost symmetric) for p- (n-) type doped tellurium due to the anisotropic (isotropic) hole (electron) pockets of the Fermi surface. The electronic band structure shows that the lone-pair derived uppermost heavy-hole and extremely light-hole lower valence bands offer the opportunity to obtain both a high Seebeck coefficient and electrical conductivity along the chains through Sb or Bi doping. Furthermore, the stairlike density of states yields a large asymmetry for the transport distribution function relative to the Fermi energy which leads to large thermopower. The calculations reveal that tellurium has the potential to be a good p-type thermoelectric material with an optimum figure of merit zT of 0.31 (0.56) at room temperature (500 K) at a hole concentration around 1×10^19 cm^−3. Exploiting the rich chemistry of lone pairs in chiral solids may have important implications for the discovery of high-zT polychalcogenide-based thermoelectric materials.

Item Type:Article
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Snyder, G. Jeffrey0000-0003-1414-8682
Additional Information:© 2014 American Physical Society. Published 23 May 2014; Received 19 March 2014; Revised 12 May 2014. The research at CSUN was supported by NSF-PREM Grant No. DMR-1205734. G.J.S. would like to acknowledge the AFOSR-MURI for funding. We would like to thank Derek Stewart and Giulia Galli for insightful discussions.
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Issue or Number:19
Classification Code:PACS: 73.50.−h, 71.20.Ps, 84.60.Rb
Record Number:CaltechAUTHORS:20140626-084940656
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:46522
Deposited By: Jason Perez
Deposited On:26 Jun 2014 18:52
Last Modified:10 Nov 2021 17:26

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