Density Function Theory calculation, and phthalonitrile process for a synthesis of single crystal zinc phthalocyanine.

This study aims to synthesize the β-phase single crystal of zinc phthalocyanine (ZnPc) by using phthalonitrile process and vapor deposition. The single-crystal X-ray diffraction was used to identify the molecular structure and lattice parameters of the synthesized material. The molecular structure, frontier molecular orbitals, and IR spectroscopy of ZnPc were investigated through Time Dependent (TD)-Density Function Theory (DFT) calculations that is compared with experimental results. For the solid-state simulation, the experimental crystallographic data was used to determine band structure and density of state using DFT method on Quantum Espresso. The β-phase monoclinic single crystal of ZnPc is as a direct band gap semiconductor with the calculated energy gap of 2.1 eV, and the Fermi energy level of 2.61 eV. • The single crystal β phase of Zinc phthalocyanine (ZnPc) was synthesized and crystallized by phthalodinitrile process and physical evaporation method. • Single crystal X-ray diffraction was used to determine the molecular structure and the crystallographic data of ZnPc. • TD-DFT on Gaussian program was employed to simulate electronic structure and IR spectroscopy of ZnPc and the obtained results were compared with experimental ones. • The crystallographic data were used as the input data for DFT calculation on Quantum-Espresso package for an investigation of the band structure combined with density of states for β-ZnPc. • The monoclinic crystal of β-ZnPc was considered as a direct band gap semiconductor with an energy gap of 2.1 eV and a Fermi energy (E F) of 2.615 eV. [ABSTRACT FROM AUTHOR]