Issue 7, 2019

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V3Al

Abstract

Thermoelectric properties of the antiferromagnetic (AF) gapless semiconductor (GS) V3Al were optimized by substituting Al with the isoelectric element Ga in the D03 structure. Structural and mechanical stability, electronic structure and transport properties of V3Al1−xGax (x = 0.25, 0.5, 0.75 and 1) compounds have been studied based on first-principles calculations with the combination of the semi-classical Boltzmann theory and deformation potential theory. All the compounds are structurally and mechanically stable gapless semiconductors. The Ga substitution for Al leads to an appreciably decreased thermal conductivity and an undesirable decrease in power factor, but contributes more to the decreased thermal conductivity. Consequently, the figure of merit (zT) is effectively improved in V3Al0.75Ga0.25 and V3Ga compounds with respect to V3Al.

Graphical abstract: Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V3Al

Article information

Article type
Paper
Submitted
21 Dec 2018
Accepted
14 Jan 2019
First published
29 Jan 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 3847-3855

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor V3Al

X. Chen, Y. Huang, J. Liu, H. Yuan and H. Chen, RSC Adv., 2019, 9, 3847 DOI: 10.1039/C8RA10471A

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