Investigation of Spectroscopic and Optoelectronic Properties of Phthalocyanine Molecules

Abstract— Thin-film structural, electrical and optical characteristics of some phthalocyanines (ZnPc, NiPc, CoPc, CuPc and LiPc) were studied by UV-visible spectroscopy and quantum chemical calculations. Gaussian software was used to find some features of ZnPc, NiPc, CoPc, CuPc and LiPc in the gas phase such as bandgap energy, HOMO, LUMO, hardness, softness, electronegativity, electrophilicity, back-donation energy and electron transfer. The electrostatic potential map of Pcs compounds was calculated and it lets us see the size and condition of molecules. Potential maps of static electricity are useful in forecasting the behavior of complicated particles in natural sciences.