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Electronic Structure and Transport Properties of Doped Lead Chalcogenides from First Principles

Published online by Cambridge University Press:  14 August 2016

Piotr Śpiewak  and
Krzysztof J. Kurzydłowski
Piotr Śpiewak*
Affiliation:
Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw, Poland
Krzysztof J. Kurzydłowski
Affiliation:
Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw, Poland
*
*(Email: [email protected])
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Abstract

The structural and electronic properties of lead chalcogenides PbX (X=S, Se, and Te) are investigated by first-principles calculations based on the range-separated hybrid functionals and semilocal generalized gradient approximation. It is found that an accurate band structure description requires the hybrid functional with the spin-orbit coupling included. Using this approach, the band structure of lead telluride and doped lead selenide are calculated, and its influences on the transport properties are discussed.

Keywords

thermoelectricelectronic structuredopant
Type
Articles
Information
MRS Advances , Volume 1 , Issue 60: Energy and Sustainability , 2016 , pp. 4003 - 4010
Copyright
Copyright © Materials Research Society 2016 

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