The physical and chemical properties of a new organic composite including PVK-MEH-PPV bi-block copolymer and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) were recorded. The functionalization and the charge transfer that occurs between donor and acceptor were examined and computed. In fact, the stationary and time-resolved photoluminescence properties were used to examine the effect of the PCBM on the optical properties of the PVK-MEH-PPV matrix. The photoluminescence quenching accompanied by faster PL decay confirmed the charge transfer and interaction process. The electrical and optoelectronic properties and the charge carriers' injection in the resulting composite were examined. The experimental conclusion was corroborated and confirmed by a calculation based on density functional theory (DFT). Hence, the combination of experimental and theoretical results indicated that the result composite can be applied as an active layer for organic solar cells.
Keywords: DFT calculations; charge transfer; composite; materials science; optical properties.