Structural and thermoelectric properties of Zintl-phase CaLiPn (Pn=As, Sb, Bi)

Chandran, A K and Gudelli, V K and Sreeparvathy, P C and V, Kanchana (2016) Structural and thermoelectric properties of Zintl-phase CaLiPn (Pn=As, Sb, Bi). Journal of Solid State Chemistry, 243. pp. 198-206. ISSN 0022-4596 (In Press)

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First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculated the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here.

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IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Additional Information: All the authors would like to acknowledge IIT- Hyderabad for providing computational facility. V.K.G. and S.P.C would like to thank MHRD for the fellowship.
Uncontrolled Keywords: Zintl-phase Materials; Density Functional Theory; Electronic structure; Thermoelectric properties
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 29 Aug 2016 04:26
Last Modified: 16 Aug 2017 09:06
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