Local and Charge-Transfer Excitation of Pentacene-Buckminsterfullerene complexes

Abstract

The charge transfer state, the local excited state on pentacene, and the local excited state on buckminsterfullerene have been studied for four models of the pentacene-buckminsterfullerene organic solar cell. These models have different interface configurations between the donor and the acceptor. The study has been done by using different functionals and time-dependent density functional theory-namely, the long range-separated hybrid with coulomb-attenuating method approach (CAM-B3LYP functional), the popular B3LYP (Becke, three-parameter, Lee- Yang-Parr) exchange-correlation functional, and the density functional tight binding (DFTB) method. The charge transfer state energy obtained by using CAM-B3LYP without optimally tuned range-separated hybrid parameters are very close to those obtained by using a many-body dispersion-corrected, optimally tuned range-separated hybrid functional (OPT-wB97XD). Both the B3LYP functional and the DFTB method fail to describe correctly the charge transfer energy for all models. Each of them is underestimating around 1 eV compared with range-separated hybrid functional.