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

Abstract: Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because of their ultralow lattice conductivity, high Seebeck coefficient and figure of merit. Here, we have investigated thermoelectric and optoelectronic properties of XI$_2$ (X=Sn and Si) monolayers with the help of density functional theory and Boltzmann transport equation. The structural parameters have been optimized with relaxation of atomic positions. Excellent thermoelectric and optical properties have been obtained for both SnI$_2$ and SiI$_2$ monolayers. For SnI$_2$ an indirect bandgap of 2.06 eV was observed and the absorption peak was found at 4.68 eV. For this the highest ZT value of 0.84 for p-type doping at 600K has been calculated. Similarly, for SiI$_2$ a comparatively low indirect bandgap of 1.63 eV was observed, and the absorption peak was obtained at 4.86 eV. The calculated ZT product for SiI$_2$ was 0.87 at 600K. Both the crystals having high absorbance and ZT value suggest that they can be promising candidates for optoelectronic and thermoelectric devices.