Luc, Nhu-Quynh published the artcileDensity Function Theory calculation, and phthalonitrile process for a synthesis of single crystal zinc phthalocyanine, SDS of cas: 91-15-6, the main research area is single crystal zinc phthalocyanine phthalonitrile density function theory.
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 mol. structure and lattice parameters of the synthesized material. The mol. structure, frontier MOs, and IR spectroscopy of ZnPc were investigated through Time Dependent (TD)-D. Function Theory (DFT) calculations that is compared with exptl. results. For the solid-state simulation, the exptl. crystallog. data was used to determine band structure and d. 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.
Materials Science in Semiconductor Processing published new progress about Band gap. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, SDS of cas: 91-15-6.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts