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

Handle URI:
http://hdl.handle.net/10754/627279
Title:
Structural and thermoelectric properties of the type-I Sn clathrates Cs8Sn46−n(n=0,2) from Density Functional Theory (DFT)
Authors:
Egbele, Peter O.; Shoko, Elvis; Joubert, Daniel P.
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Egbele PO, Shoko E, Joubert DP (2018) Structural and thermoelectric properties of the type-I Sn clathrates Cs8Sn46−n(n=0,2) from Density Functional Theory (DFT). MRS Advances: 1–7. Available: http://dx.doi.org/10.1557/adv.2018.168.
Publisher:
Cambridge University Press (CUP)
Journal:
MRS Advances
Issue Date:
8-Feb-2018
DOI:
10.1557/adv.2018.168
Type:
Article
ISSN:
2059-8521
Sponsors:
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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorEgbele, Peter O.en
dc.contributor.authorShoko, Elvisen
dc.contributor.authorJoubert, Daniel P.en
dc.date.accessioned2018-03-11T06:54:14Z-
dc.date.available2018-03-11T06:54:14Z-
dc.date.issued2018-02-08en
dc.identifier.citationEgbele PO, Shoko E, Joubert DP (2018) Structural and thermoelectric properties of the type-I Sn clathrates Cs8Sn46−n(n=0,2) from Density Functional Theory (DFT). MRS Advances: 1–7. Available: http://dx.doi.org/10.1557/adv.2018.168.en
dc.identifier.issn2059-8521en
dc.identifier.doi10.1557/adv.2018.168en
dc.identifier.urihttp://hdl.handle.net/10754/627279-
dc.description.abstractSn 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.en
dc.description.sponsorshipThis work was partially supported by The National Research Foundation (NRF) and Centre for High Computing (CHPC), Cape Town-South Africa for the computational resources.en
dc.publisherCambridge University Press (CUP)en
dc.titleStructural and thermoelectric properties of the type-I Sn clathrates Cs8Sn46−n(n=0,2) from Density Functional Theory (DFT)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalMRS Advancesen
dc.contributor.institutionThe National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg,Wits2050, South Africaen
kaust.authorShoko, Elvisen
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