Limit of zT enhancement in rocksalt structured chalcogenides by band convergence

Hong, Min and Chen, Zhi-Gang ORCID: and Pei, Yanzhong and Yang, Lei and Zou, Jin (2016) Limit of zT enhancement in rocksalt structured chalcogenides by band convergence. Physical Review B: Condensed Matter and Materials Physics, 94 (16). ISSN 1098-0121


Rocksalt structured chalcogenides, such as PbTe, PbSe, and SnTe, are the top candidates for midtemperature thermoelectric applications, and their p-type thermoelectric efficiencies can be enhanced via aligning the valence bands. Here, we provided comprehensive numerical investigations on the effects of band convergence on electronic properties. We found that the extra valance band can indeed significantly enhance the power factor. Nevertheless, the extra valance band can also increase the electronic thermal conductivity, which partially offsets the enhanced power factor for the overall figure of merit. Finally, we predicted that the maximum figure of merit for PbTe, PbSe, and SnTe can reach 2.2, 1.8, and 1.6, respectively, without relying on the reduction in lattice thermal conductivity.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Published version cannot be displayed due to copyright restrictions.
Faculty/School / Institute/Centre: No Faculty
Faculty/School / Institute/Centre: No Faculty
Date Deposited: 22 Jun 2017 01:25
Last Modified: 22 Jun 2017 01:25
Uncontrolled Keywords: Rocksalt structured chalcogenides; PbTe, PbSe, and SnTe; midtemperature thermoelectric applications; valence bands; band convergence; power factor; electronic thermal conductivity; lattice thermal conductivity
Fields of Research (2008): 03 Chemical Sciences > 0303 Macromolecular and Materials Chemistry > 030399 Macromolecular and Materials Chemistry not elsewhere classified
02 Physical Sciences > 0299 Other Physical Sciences > 029999 Physical Sciences not elsewhere classified
Fields of Research (2020): 34 CHEMICAL SCIENCES > 3403 Macromolecular and materials chemistry > 340399 Macromolecular and materials chemistry not elsewhere classified
51 PHYSICAL SCIENCES > 5199 Other physical sciences > 519999 Other physical sciences not elsewhere classified
Socio-Economic Objectives (2008): E Expanding Knowledge > 97 Expanding Knowledge > 970103 Expanding Knowledge in the Chemical Sciences
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