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Structural and thermoelectric properties of the type-I Sn clathrates Cs8Sn46−n(n=0,2) from Density Functional Theory (DFT)

Published online by Cambridge University Press:  08 February 2018

Peter O. Egbele ,
Elvis Shoko  and
Daniel P. Joubert
Peter O. Egbele*
Affiliation:
The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg,Wits2050, South Africa, Tel:+27117176804; Fax:+27117176879,2
Elvis Shoko
Affiliation:
PSE Division, King Abdullah University of Science and Technology, Thuwal23955-6900, Kingdom of Saudi Arabia.
Daniel P. Joubert
Affiliation:
The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg,Wits2050, South Africa, Tel:+27117176804; Fax:+27117176879,2
*
*E-mail: peteregbele@gmail.com
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Abstract:

Sn clathrates are promising phonon glass, electron crystal materials (PGEC), in which the phonon free paths are short and the electron free paths are long. We analysed the relaxed structure of Sn clathrates using four different Density Funtional Exchange-Correlation functionals. The phonon structures were investigated as a first step in order to determine the phonon contribution to the thermal conductivity. We determined the Seebeck coefficient and electrical conductivity of the clathrate compound and the thermoelectric figure of merit. A glimpse into the dynamics of the system for the evaluation of the thermoelectric and electronic properties is presented.

Keywords

thermoelectricitythermal conductivitysemiconducting
Type
Articles
Information
MRS Advances , Volume 3 , Issue 37: African Materials Research Society 2017 , 2018 , pp. 2143 - 2149
Copyright
Copyright © Materials Research Society 2018 

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