Promising high temperature thermoelectric performance of layered oxypnictide YZnAsO

Kanchana, V. (2023) Promising high temperature thermoelectric performance of layered oxypnictide YZnAsO. Physica B: Condensed Matter, 657. p. 414811. ISSN 0921-4526

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Abstract

Thermoelectric materials can convert heat into electricity directly via the Seebeck effect, providing an alternative to global energy demands. Here we present mechanical, dynamical, and thermoelectric properties of YZnAsO, a quaternary oxypnictide, in the framework of Density Functional Theory. The low value of Debye temperature (θD=308.29K) and high value of the Grüneisen parameter (∼1.77) hint for low lattice thermal conductivity (kl), and this is supported by the computed value of ∼0.4 W/mK at 800 K. The electronic transport coefficients are computed using Boltzmann transport equation beyond the constant relaxation time approximation (CRTA) including different scattering mechanisms. While the power factor for hole doping is higher along ‘a’, the kl is extremely low along ‘c’, resulting in a high figure of merit (ZT) along ‘c’. Hence, we predict YZnAsO as a promising n-type oxide thermoelectric owing to its low kl with a high ZT =1.07 at 800 K with 15% maximum thermoelectric efficiency.

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IITH Creators:

IITH Creators	ORCiD
Kanchana, V.	UNSPECIFIED

Item Type:

Article

Uncontrolled Keywords:

1111 compounds; Figure of merit; Lattice thermal conductivity; Phonon dispersion; Thermoelectric properties; Density functional theory; 1111 compound; Figure of merit; Global energy demand; Highest temperature; Lattice thermal conductivity; Phonon dispersions; Thermo-Electric materials; Thermoelectric material; Thermoelectric performance; Thermoelectric properties; Boltzmann equation; Crystal lattices; Thermal conductivity; Thermoelectric equipment; Thermoelectricity

Subjects:

Others > Thermodynamics
Physics

Divisions:

Department of Physics

Depositing User:

Mr Nigam Prasad Bisoyi

Date Deposited:

28 Sep 2023 13:08

Last Modified:

28 Sep 2023 13:08

URI:

http://raiithold.iith.ac.in/id/eprint/11720