Novel natural super-lattice materials with low thermal conductivity for thermoelectric applications: A first principles study

Sreeparvathy, P.C. and V, Kanchana (2017) Novel natural super-lattice materials with low thermal conductivity for thermoelectric applications: A first principles study. Journal of Physics and Chemistry of Solids, 111. pp. 54-62. ISSN 0022-3697

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Abstract

A systematic study which reveals the low thermal conductivity and high thermopower on a series of natural superlattice structures in the form BaXFCh (X: Cu, Ag, Ch: S, Se, Te), LaXSO (X: Cu, Ag) and SrCuTeF are presented. Low thermal conductivity is predicted by combining elastic constants and few well established models. The electronic properties reveal the highly two dimensional nature of band structure in the valence band, and this is confirmed through effective mass calculations. The huge difference in effective mass along different crystallographic directions in valence band introduces anisotropy in the transport properties for hole doping, and ’a’ axis is found to be more favourable. In addition to these, the parameter A (S2σ/τ T/κeκe/τ), which can decouple the relaxation time is also calculated, and it reveals the possibility of good thermoelectric properties in these compounds. Our results are comparable with prototype thermoelectric materials, and show better values than traditional TE materials.

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IITH Creators:

IITH Creators	ORCiD
V, Kanchana	UNSPECIFIED

Item Type:

Article

Additional Information:

The authors SPC and VK would like to thank IIT Hyderabad for computational facility, and SP would like to thank MHRD for fellowship, Vijay Kumar Gudelli for timely support.

Uncontrolled Keywords:

Thermoelectric; Natural super-lattice; Band structure

Subjects:

Physics

Depositing User:

Team Library

Date Deposited:

21 Jul 2017 04:44

Last Modified:

21 Jul 2017 04:44

URI:

http://raiithold.iith.ac.in/id/eprint/3411