Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations

Safoura Nayeb Sadeghi; Mona Zebarjadi; Keivan Esfarjani

doi:10.1039/C9TC00183B

Non-linear enhancement of thermoelectric performance of a TiSe₂ monolayer due to tensile strain, from first-principles calculations

Safoura Nayeb Sadeghi,*^ab Mona Zebarjadi^cd and Keivan Esfarjani

^ade

Author affiliations

* Corresponding authors

^a Department of Mechanical Engineering, University of Virginia, Charlottesville, VA, USA
E-mail: safoura@virginia.edu

^b Department of Physics, Tehran University, Tehran, Iran

^c Department of Electrical and Computer Engineering, University of Virginia, Charlottesville, VA, USA
E-mail: mona.zebarjadi@virginia.edu

^d Department of Materials Science and Engineering, University of Virginia, Charlottesville, VA, USA

^e Department of Physics, University of Virginia, Charlottesville, VA, USA
E-mail: k1@virginia.edu

Abstract

Using first-principles density functional theory (DFT) calculations combined with the Boltzmann transport theory, we investigate the effect of strain on the electronic and thermoelectric transport properties of the 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 has been found that in this semimetallic material, under HSE, the electronic bandgap is changed from −0.22 to 0.12 to 0.39 eV with tensile strain increasing respectively from 0 to 2% and 4%. Accordingly this metal–insulator transition induced by strain causes a non-linear change in the electronic and thermoelectric properties of this material, leading to a high Seebeck coefficient and a power factor.

Article information

https://doi.org/10.1039/C9TC00183B

Article type

Paper

Submitted

10 Jan 2019

Accepted

29 Apr 2019

First published

02 May 2019

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J. Mater. Chem. C, 2019,7, 7308-7317

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Non-linear enhancement of thermoelectric performance of a TiSe₂ monolayer due to tensile strain, from first-principles calculations

S. Nayeb Sadeghi, M. Zebarjadi and K. Esfarjani, J. Mater. Chem. C, 2019, 7, 7308 DOI: 10.1039/C9TC00183B

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Journal of Materials Chemistry C

Non-linear enhancement of thermoelectric performance of a TiSe₂ monolayer due to tensile strain, from first-principles calculations

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Non-linear enhancement of thermoelectric performance of a TiSe₂ monolayer due to tensile strain, from first-principles calculations

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