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The electronic structures and thermoelectric properties of$\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principlescalculations and semiclassical Boltzmann transport theory. Both electron andphonon transport are considered to attain the figure of merit $ZT$. A modifiedBecke and Johnson (mBJ) exchange potential, including spin-orbit coupling(SOC), is employed to investigate electronic part of$\mathrm{Cs_2[PdCl_4]I_2}$. It is found that SOC has obvious effect on valencebands, producing huge spin-orbital splitting, which leads to remarkabledetrimental effect on p-type power factor. However, SOC has a negligibleinfluence on conduction bands, so the n-type power factor hardly change. Thetemperature dependence of lattice thermal conductivity by assuming an inversetemperature dependence is attained from reported ultralow lattice thermalconductivity of 0.31 $\mathrm{W m^{-1} K^{-1}}$ at room temperature.Calculating scattering time $\tau$ is challenging, but a hypothetical $\tau$can be adopted to estimate thermoelectric conversion efficiency. The maximalfigure of merit $ZT$ is up to about 0.70 and 0.60 with scattering time$\tau$=$10^{-14}$ s and $\tau$=$10^{-15}$ s, respectively. These results makeus believe that $\mathrm{Cs_2[PdCl_4]I_2}$ may be a potential thermoelectricmaterial.

Potential thermoelectric material $\mathrm{Cs_2[PdCl_4]I_2}$: a first-principles study