Strain induced large enhancement of thermoelectric figure-of-merit (ZT ∼2) in transition metal dichalcogenide monolayers ZrX2 (X = S, Se, Te)

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 ZrX 2 (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.