In this study, given the high capability and potential of PbI2, CuI halide semiconductors and NdI2 in new technologies, PbI2@NdI2 and NdI2@CuI nanostructures were introduced and their electro-optical properties were investigated by density functional theory calculations. The results showed that the morphology of PbI2@NdI2 and NdI2@CuI appropriate for stable synthesize and strength structures. Both compounds have the majority carrier densities of hole and the charge carriers density of PbI2@NdI2 was higher than that of NdI2@CuI. Investigation calculation on optical properties showed that the optical behavior of the two structures is favorable at UV and IR wavelengths. However, light absorption of NdI2@CuI in the visible region is higher than PbI2@NdI2 and in the UV region is less than PbI2@NdI2. Also, the optical gap of PbI2@NdI2 and NdI2@CuI was calculated at 2 eV and 1.3 eV, respectively. The static dielectric constant of PbI2@NdI2 and NdI2@CuI were obtained at 1.05 and 0.95, respectively. Therefore, calculation studies show that PbI2@NdI2 and NdI2@CuI nanostructures can improve the efficiency of photovoltaic solar cells by increasing the absorption of the solar spectrum. Also, PbI2@NdI2 has lower structural losses at different wavelengths and can be a good combination for making high power laser filters.
