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Two-dimensional group IV transition-metal dichalcogenides have encouragingthermoelectric applications since their electronic and lattice properties canbe manipulated with strain. In this paper, we report the thermoelectricparameters such as electrical conductivity, Seebeck coefficients, electricalrelaxation times, and the mode dependent contributions to the lattice thermalconductivity of ZrX$_2$ (X = S, Se, Te) from first principles methods. Ourcalculations indicate that due to tensile strain, the powerfactor increaseswhile simultaneously decreasing the lattice thermal conductivity thus enhancingthe thermoelectric figure of merit. Tensile strain widens the bandgap whichcorresponds to higher powerfactor. The lattice thermal conductivity decreasesdue to the stiffening of the out-of-plane phonon modes thus reducing theanharmonic scattering lifetimes and increasing the thermoelectricfigure-of-merit.

Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX$_2$ (X= S, Se, Te)