TDDFT Investigation of the Hybrid Organic Inorganic Perovskite: CH3NH3PbC3

Hybrid organic-inorganic metal perovskites (chemical formula: ABX3, A-organic cation, B-metal ion, X-halide) are the latest advancement for increasing efficiency in thin-film solar cells or Dye Solar Cells (DSC). They have become the fastest growing technology in solar cells, rising in efficiency from 3% to 22.7% in less than a decade. This work focuses on a time-dependent density-functional theory (TDDFT) study of \pmbCH ₃ NH ₃ PbCl ₃ -methyl ammonium lead chloride- a perovskite material of potential and current research interest. The work focuses on the cubic phase. Electronic and optical properties including transition energy, band gap, and vibrational frequencies are examined. The Density of States (DOS) spectrum, IR and UV-VIS spectra are calculated. It is observed that the cubic phase of CH ₃ NH ₃ PbCl ₃ shows responsivity for optical excitation between wavelength ranges from 180 nm to 350 nm, with the peak observed at 240 nm. This work will help significantly to understand charge transport and optical properties, and design optimized solar cells involving these materials.