Exploring the molecular spectroscopic and electronic characterization of nanocrystalline Metal-free phthalocyanine: a DFT investigation

Abstract The molecular structure optimization and harmonic vibrational frequencies of nanocrystalline metal-free phthalocyanine were investigated using the density functional theory (DFT) implemented in Gaussian 09 program through B3LYP/6-311G basis set. Thermodynamic non-linear optical (NLO) characteristics, total dipole moment, HOMO–LUMO energies, natural population analysis (NPA), global chemical reactivity descriptors examined. TD-DFT evaluations used to interpret electronic absorption. experimental results computed values match up adequately. An essential component photovoltaic devices optimized energy gap (2.16 eV) estimated compared with those obtained experimentally. band model was check probability transition type estimate gaps, which found be indirectly allowed. To provide a comprehensive picture for characterization determine activation charge carriers, DC electrical conductivity also It revealed have value between 0.767 1.288 eV depending on temperature range.