Quantum chemical calculation and discussion of electronic states in a phthalocyanine-fullerene system

Abstract

Recent remarkable development in computational chemistry has made computer use common practice in the development of novel devices. We have been developing organic-semiconductor-based solar cells using phthalocyanine compounds for p-type and fullerene for n-type as raw materials. However, the physical properties of the structure of the present system are too complicated to have been elucidated in detail yet. We have conducted evaluation of the electronic properties of the phthalocyanine compounds - fullerene C60 system both in the ground state and in an excited state using the density functional method and Hartree-Fock method.