Abstract
The enhancement in the thermoelectric figure of merit (
ZT
) of a material is limited by the interplay between the electronic transport coefficients. Here we report the greatly enhanced thermoelectric performance of the SnS bilayer with the application of isotropic strain, due to the simultaneous increase in the Seebeck coefficient and low lattice thermal conductivities. Based on first-principles calculations combined with Boltzmann transport theory, we predict that the band structure of the SnS bilayer can be effectively tuned using the strain, and the Seebeck coefficient is significantly improved for the tensile strain. The lattice thermal conductivities for the bilayer under the tensile strain are quite low (0.21–1.89 W m
−1
K
−1
at 300 K) due to the smaller frequencies of the acoustic phonon modes. Along the zigzag (armchair) direction, the room temperature peak
ZT
value of 4.96 (2.40) is obtained at a strain of 2% (4%), which is 5.3 (2.03) times higher than the peak
ZT
of the unstrained bilayer along the zigzag (armchair) direction. Thus the strain-tuned SnS bilayer is a good thermoelectric material with low lattice thermal conductivities and promising
ZT
values at room temperature.