Synthesis and simulation of surfactant free chemically derived highly polycrystalline lead iodide

Abstract

Abstract In present work, we have synthesized bulk lead iodide (PbI2) through chemical route method. The structural, optical, morphological, electronic and vibrational properties of bulk PbI2 were investigated by using SEM, XRD, EDXA, Uv–Vis absorption and Raman spectroscopy. We have also performed the electronic, phonon and Raman spectrum calculations using first principles calculation based on density functional theory (DFT), which supports our experimental outcomes. We found that the present PbI2 sample shows a direct optical band gap nature with band gap of 2.25 eV. X-ray diffraction analysis revealed that the PbI2 is polycrystalline in nature with hexagonal phase and are in the form of big size clusters. Our adopted method for the synthesis of PbI2 an important raw material for the highly stable hybrid inorganic–organic Perovskite methyl ammonium lead iodide (MAPI) solar cell showed that the high purity samples of PbI2 can be obtained as compared to the conventional methods adopted till now.