In conjugated polymers and small molecules of organic solar cells, aggregation induced by intermolecular interactions governs the performance of photovoltaics. However, little attention has been paid to the connection between molecular structure and aggregation within solar cells based on soluble small molecules. Here we demonstrate modulation of intermolecular aggregation of two synthesized molecules through heteroatom substitution to develop an understanding of the role of aggregation in conjugated molecules. Molecule 1 (M1) based on 2-ethylhexyloxy-benzene substituted benzo[1,2-b:4,5-b]dithiophene (BDTP) and diketopyrrolopyrrole (DPP) displays strong aggregation in commonly used organic solvents, which is reduced in molecule 2 (M2) by facile oxygen atom substitution on the BDTP unit confirmed by absorption spectroscopy and optical microscopy, while it successfully maintains molecular planarity and favorable charge transport characteristics. Solar cells based on M2 exhibit more than double the photocurrent of devices based on M1 and yield a power conversion efficiency of 5.5%. A systematic investigation of molecular conformation, optoelectronic properties, molecular packing and crystallinity as well as film morphology reveals structure dependent aggregation responsible for the performance difference between the two conjugated molecules.

A non-fullerene electron acceptor bearing a novel backbone with fused 10-heterocyclic ring (in-dacenodithiopheno-indacenodiselenophene), denoted by IDTIDSe-IC is developed for fullerene free polymer solar cells. IDTIDSe-IC exhibits a low band gap (E-g=1.52 eV) and strong absorption in the 600850 nm region. Combining with a large band gap polymer J51 (E-g=1.91 eV) as donor, broad absorption coverage from 300 nm to 800 nm is obtained due to complementary absorption of J51 and IDTIDSe-IC, which enables a high PCE of 8.02% with a V-oc of 0.91 V, a J(SC) of 15.16 mA/cm(2) and a FF of 58.0% in the corresponding PSCs. Moreover, the EQE of 50-65% is achieved in the absorption range of IDTIDSe-IC with only about 0.1 eV HOMO difference between J51 and IDTIDSe-IC. (C) 2016 Elsevier Ltd. All rights reserved.

Fast and efficient charge separation is essential to achieve high power conversion efficiency in organic solar cells (OSCs). In state-of-the-art OSCs, this is usually achieved by a significant driving force, defined as the offset between the bandgap (E-gap) of the donor/acceptor materials and the energy of the charge transfer (CT) state (E-CT), which is typically greater than 0.3 eV. The large driving force causes a relatively large voltage loss that hinders performance. Here, we report non-fullerene OSCs that exhibit ultrafast and efficient charge separation despite a negligible driving force, as E-CT is nearly identical to E-gap. Moreover, the small driving force is found to have minimal detrimental effects on charge transfer dynamics of the OSCs. We demonstrate a non-fullerene OSC with 9.5% efficiency and nearly 90% internal quantum efficiency despite a low voltage loss of 0.61V. This creates a path towards highly efficient OSCs with a low voltage loss.