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Biaxial tensile strain-induced enhancement of thermoelectric performance of TiSe2 monolayer based on first-principles calculation

Abstract

Using first-principles density functional theory (DFT) calculations combined with Boltzmann transport theory, we investigate the effect of strain on the thermoelectric transport properties of 1T-TiSe2 monolayer, a two-dimensional (2D) material, and compare it with the bulk phase within the PBE, LDA+U and HSE exchange-correlation functionals. It is found that the electronic bandgap can be effectively modulated and the resulting thermoelectric properties have a non-linear change with increasing tensile strain. Furthermore the strain-induced enhancement of the density of states of the conduction bands significantly increases the Seebeck coefficient and the power factor of this material.

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Publication details

The article was received on 10 Jan 2019, accepted on 29 Apr 2019 and first published on 02 May 2019


Article type: Paper
DOI: 10.1039/C9TC00183B
J. Mater. Chem. C, 2019, Accepted Manuscript

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    Biaxial tensile strain-induced enhancement of thermoelectric performance of TiSe2 monolayer based on first-principles calculation

    S. Nayeb Sadeghi, M. Zebarjadi and K. Esfarjani, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C9TC00183B

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