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

Peter O. Egbele; Elvis Shoko; Daniel P. Joubert

doi:10.1557/adv.2018.168

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

Peter O. Egbele, Elvis Shoko, Daniel P. Joubert

Physical Sciences and Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English (US)
Pages (from-to)	2143-2149
Number of pages	7
Journal	MRS Advances
Volume	3
Issue number	37
DOIs	https://doi.org/10.1557/adv.2018.168
State	Published - Feb 8 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was partially supported by The National Research Foundation (NRF) and Centre for High Computing (CHPC), Cape Town-South Africa for the computational resources.

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10.1557/adv.2018.168

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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.",

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AU - Shoko, Elvis

AU - Joubert, Daniel P.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: This work was partially supported by The National Research Foundation (NRF) and Centre for High Computing (CHPC), Cape Town-South Africa for the computational resources.

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AB - 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.

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

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