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Two-dimensional (2D) metal halides have received more attention because oftheir electronic and optoelectronic properties. Recently, researchers areinterested to investigate the thermoelectric properties of metal halidemonolayers because of their ultralow lattice conductivity, high Seebeckcoefficient and figure of merit. Here, we have investigated thermoelectric andoptoelectronic properties of XI$_2$ (X=Sn and Si) monolayers with the help ofdensity functional theory and Boltzmann transport equation. The structuralparameters have been optimized with relaxation of atomic positions. Excellentthermoelectric and optical properties have been obtained for both SnI$_2$ andSiI$_2$ monolayers. For SnI$_2$ an indirect bandgap of 2.06 eV was observed andthe absorption peak was found at 4.68 eV. For this the highest ZT value of 0.84for p-type doping at 600K has been calculated. Similarly, for SiI$_2$ acomparatively low indirect bandgap of 1.63 eV was observed, and the absorptionpeak was obtained at 4.86 eV. The calculated ZT product for SiI$_2$ was 0.87 at600K. Both the crystals having high absorbance and ZT value suggest that theycan be promising candidates for optoelectronic and thermoelectric devices.

Impressive optoelectronic and thermoelectric properties of two-dimensional XI$_2$ (X=Sn, Si): a first principle study