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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: pspiewak@inmat.pw.edu.pl)
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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

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

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