Issue 71, 2017, Issue in Progress

Thermoelectric properties of DO3 V3Al using first principles calculations

Abstract

The structural, electronic, and thermoelectric properties of DO3 V3Al in the paramagnetic (PM) and antiferromagnetic (AF) phases are investigated using the semi-classical Boltzmann theory in combination with deformation potential theory from first-principles calculations. The structural results are consistent with other theoretical and experimental data. AF-DO3 V3Al is verified to be a gapless semiconductor. Based on the calculated relaxation time τ and lattice thermal conductivity κL, the thermoelectric properties of PM-DO3 and AF-DO3 V3Al have been predicted. Compared with PM-DO3 V3Al, the AF-DO3 phase exhibits favorable thermoelectric performance. The optimized thermoelectric figure of merit ZT of the p-type AF-DO3 phase can be as high as 0.32 at T = 500 K. It is possible to make V3Al a promising candidate for efficient thermoelectricity by reducing its thermal conductivity.

Graphical abstract: Thermoelectric properties of DO3 V3Al using first principles calculations

Article information

Article type
Paper
Submitted
30 Jul 2017
Accepted
02 Sep 2017
First published
18 Sep 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 44647-44654

Thermoelectric properties of DO3 V3Al using first principles calculations

X. Chen, Y. Huang and H. Chen, RSC Adv., 2017, 7, 44647 DOI: 10.1039/C7RA08403J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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