Issue 23, 2022, Issue in Progress

Investigations on the thermoelectric and thermodynamic properties of Y2CT2 (T = O, F, OH)

Abstract

Using the first-principle calculations combined with the Boltzmann transport theory, we studied the thermoelectric properties of Y2CT2 (T = O, F, OH) MXenes. Specifically, the Seebeck coefficient, thermal and electrical conductivities under constant relaxation time approximation were calculated. Results show that for p-type carriers, Y2CO2 has the largest power factor of up to 0.0017 W m−1 K−2 when the carrier concentration is 4.067 × 1013 cm−2 at 900 K, at the same temperature, for n-type carriers, the concentration is 9.376 × 1013 cm−2, the power factor in Y2C(OH)2 is 0.0026 W m−1 K−2. In particular, the figure of merit in Y2CF2 is 1.38 at 900 K because of its low thermal conductivity, indicating that it can be considered a potential medium-temperature thermoelectric material. In addition, the thermodynamics properties within 32 GPa and 900 K, such as bulk modulus, heat capacity and thermal expansion, are also estimated using the quasi-harmonic Debye model. Our results may offer some valuable hints for the potential application of Y2CT2 (T = O, F, OH) in the thermoelectric field.

Graphical abstract: Investigations on the thermoelectric and thermodynamic properties of Y2CT2 (T = O, F, OH)

Article information

Article type
Paper
Submitted
18 Feb 2022
Accepted
08 Apr 2022
First published
12 May 2022
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2022,12, 14377-14383

Investigations on the thermoelectric and thermodynamic properties of Y2CT2 (T = O, F, OH)

L. Wang, W. Chang, Z. Sun and Z. Zhang, RSC Adv., 2022, 12, 14377 DOI: 10.1039/D2RA01077A

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