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Strain induced large enhancement of thermoelectric figure-of-merit (ZT ∼ 2) in transition metal dichalcogenide monolayers ZrX2 (X = S, Se, Te)
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Date
2019-12-03
Authors
D'Souza, Ransell
Mukherjee, Sugata
Ahmad, Sohail
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Publisher
AIP Publishing
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Abstract
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such as electrical conductivities, Seebeck coefficients, electrical relaxation times, and the mode dependent contributions to the lattice thermal conductivity of ZrX2 (X=S,Se,Te) from first-principles methods. Our calculations indicate that due to tensile strain, the power factor increases while simultaneously decreasing the lattice thermal conductivity, thus enhancing the thermoelectric figure of merit. Tensile strain widens the bandgap, which corresponds to a higher power factor. The lattice thermal conductivity decreases due to the stiffening of the out-of-plane phonon modes, thus reducing the anharmonic scattering lifetimes and increasing the thermoelectric figure-of-merit.
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Keywords
Two-dimensional group IV transition-metal dichalcogenides , Thermoelectric application , Strain , Electrical conductivity , Seebeck coefficient , Electrical relaxation time , Mode dependent contribution , Lattice thermal conductivity of ZrX2 (X=S,Se,Te)
Citation
D'Souza, R., Mukherjee, S. and Ahmad, S. (2019) 'Strain induced large enhancement of thermoelectric figure-of-merit (ZT ∼ 2) in transition metal dichalcogenide monolayers ZrX2 (X = S, Se, Te)', Journal of Applied Physics, 126(21), 214302 (10pp). doi: 10.1063/1.5125191
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© 2019, the Authors. Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared as: D'Souza, R., Mukherjee, S. and Ahmad, S. (2019) 'Strain induced large enhancement of thermoelectric figure-of-merit (ZT ∼ 2) in transition metal dichalcogenide monolayers ZrX2 (X = S, Se, Te)', Journal of Applied Physics, 126(21), 214302 (10pp), doi: 10.1063/1.5125191, and may be found at https://doi.org/10.1063/1.5125191