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

Chandran, Anoop K and V, Kanchana (2016) Structural and thermoelectric properties of Zintl-phase CaLiPn (Pn: As, Sb, Bi). Masters thesis, Indian Institute of Technology Hyderabad.

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Abstract

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 distinct density functional approaches to investigate these properties. The plane wave pseudopotential approach was used to study the structural and dynamical properties. The full potential linear augment plane wave method has been used to study the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The calculated electronic structure shows the investigated compounds to be direct band gap semiconductors. Further we have calculated the thermoelectric properties of all the investigated compounds as a function of both carriers at various temperatures. We found a high thermopower for both the concentrations, especially with 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 at nature of the phonon bands and we also �nd low lying optical and acoustic modes are cutting each other at the lower frequency range, which indicate that the investigated compounds might have an reasonable low thermal conductivity.

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