Many-body effects of Cu-Phthalocyanine crystal for Solar Cell application

Abstract

Performance of organic semiconductor material is very sensitive to the reactivity of electrical and optical properties. Structural properties of Cu-Phthalocyanine molecular crystal (β-CuPc) are studied via first-principles approach within density functional theory (DFT) framework. The calculated structural parameters are close to experimental result. Many-body perturbation theory (MBPT) based on convolution of non-interacting Green’s function (G0) and a screened Coulomb interaction (W0), G0W0 approximation were used for quasiparticle (QP) band structure and optical properties calculations. The bandgap value of 1.71 eV calculated with G0W0+RPA is in good agreement with experimental value. Optical properties calculations show that the results obtained within G0W0 plus random phase approximation (RPA) are close to available experimental results. Interestingly, optical gap of 1.71 eV and strong absorption of β-CuPc in the visible light and ultraviolet regions shows that the investigated material is suitable for optoelectronic and solar cells applications.