In recent years, one of the main research fields is the introduction of compounds that can increase the efficiency of solar cells and improve the performance of photovoltaic devices. In this study, a novel combination of PbI2/ NdI2/CuI from metal dichalcogenide was introduced and investigated with the aim of introducing a suitable structure for solar cells, sensors and optical devices. The PbI2/G/NdI2/B/CuI dichalcogenide was also investigated according to the properties of Graphene and Borophene. Structural properties, configuration, optical properties, including dielectric function, refractive index, reflectivity, extinction coefficient and electron energy loss spectroscopy (EELS) have been studied. Studies were performed based on density functional theory (DFT). The results showed that NdI2 changes the crystal structure of PbI2 and CuI. With Graphene and Borophene sheets, the configuration changes. The results showed that the compound PbI2/NdI2/CuI is an indirect-gap semiconductor with and is PbI2/G/NdI2/B/CuI a direct-gap semiconductor. The introduced compounds are useful for use in detectors and electron filtration due to the selection of selective transition of the electrons based on the energy (energy greater than 15 eV and around 7 eV especially). They also have promising prospects for improving the performance of solar cells and sensors due to the good absorption of light in the visible region.
