Strain-induced enhancement of thermoelectric performance of TiS2 monolayer based on first principles phonon and electron band structures.

Abstract

Using first-principle calculations combined with Boltzmann transport theory, we investigate the biaxial strain effect on the electronic and phonon thermal transport properties of 1T (CdI2-type) structural TiS2 monolayer, a recent experimental two-dimensional (2D) material. It is found that the electronic band structure can be effectively modulated and the band gap experiences the indirect-direct-indirect transition with increasing tensile strain. The band convergence induced by the tensile strain increases the Seebeck coefficient and the power factor, meanwhile the lattice thermal conductivity is decreased under the tensile strain due to the decreasing group velocity and the increasing scattering chances between the acoustic phonon modes and the optical phonon modes, which together greatly increase the thermoelectric performance. The figure of merit can reach 0.95 (0.82) at 8% tensile strain for the p-type (n-type) doping, which is much larger than that without strain. The present work suggests that TiS2 monolayer is a good candidate for 2D thermoelectric materials, and biaxial strain is a powerful tool to enhance the thermoelectric performance.

DOI: 10.1088/1361-6528/aa99ba

Cite this paper

@article{Li2017StraininducedEO, title={Strain-induced enhancement of thermoelectric performance of TiS2 monolayer based on first principles phonon and electron band structures.}, author={Guanpeng Li and Kailun Yao and G Y Gao}, journal={Nanotechnology}, year={2017} }