Synthesis, Hirshfeld surface analysis, optical and electronic properties of the functional hybrid perovskite [NH3–(CH2)2–NH3] CdCl4: a combined experimental and theoretical study. (5th April 2019) - Tahiri, Obaida
Abstract: The hybrid perovskite [NH3 –(CH2 )2 –NH3 ]CdCl4 has been synthesized and characterized. Hirshfeld surface analysis was used to identify the individual types of intermolecular contacts and their impact on crystal packing. The UV–visible spectroscopy study demonstrates that the material shows an indirect optical transition with an energy gap of about 3.34 eV. The optical parameters such as refractive index (n) and extinction coefficient were deduced from reflectance spectra and discussed. The first principles calculations based on the density functional theory (DFT) were performed to investigate band structure and electronic properties. The computed band gap was found to be about 3.24 eV which is in good agreement with the experimental value and reveals the insulating behavior of the material. The calculated total (DOS) and partial (PDOS) densities of state show the contribution of different orbitals at the maximum of the valence band (MVB) and the minimum conduction band (MCB).