Abstract
The analysis of electrical and optical properties of organic semiconductor materials with quantum mechanics approaches is a comprehensive tool to get close outlook about their performance in optoelectronic devices. By adopting ab initio approach of Density Functional Theory (DFT) implemented within DMol3 code, optoelectronic characterization of isolated single molecule and molecular crystal in beta phase of Cu-Phthalocyanine was studied. It was observed that the stacking herringbone geometry of CuPc molecule in beta-CuPc subsequently initiates the formation of covalent bonding between the molecules. However reactions with copper atom, existence of nitrogen atoms and accumulation of free charges greatly affect the electronic properties of CuPc molecule and beta-CuPc. The lingering of free charges in beta-CuPc is found to give rise to dense electrons population accompanied with an intense optical spectra. An extremely high absorption and low value of the loss function have been observed on the optical part of this study as well. (C) 2016 The Electrochemical Society. All rights reserved.