[6,6]‐phenyl‐C‐61‐butyric acid methyl ester (PCBM) and poly(3‐hexylthiophene) (P3HT) are the most widely used acceptor and donor materials, respectively, in polymer solar cells (PSCs). However, the low LUMO (lowest unoccupied molecular orbital) energy level of PCBM limits the open circuit voltage (Voc) of the PSCs based on P3HT. Herein a simple, low‐cost and effective approach of modifying PCBM and improving its absorption is reported which can be extended to all fullerene derivatives with an ester structure. In particular, PCBM is hydrolyzed to carboxylic acid and then converted to the corresponding carbonyl chloride. The latter is condensed with 4‐nitro‐4’‐hydroxy‐α‐cyanostilbene to afford the modified fullerene F. It is more soluble than PCBM in common organic solvents due to the increase of the organic moiety. Both solutions and thin films of F show stronger absorption than PCBM in the range of 250–900 nm. The electrochemical properties and electronic energy levels of F and PCBM are measured by cyclic voltammetry. The LUMO energy level of F is 0.25 eV higher than that of PCBM. The PSCs based on P3HT with F as an acceptor shows a higher Voc of 0.86 V and a short circuit current (Jsc) of 8.5 mA cm−2, resulting in a power conversion efficiency (PCE) of 4.23%, while the PSC based on P3HT:PCBM shows a PCE of about 2.93% under the same conditions. The results indicate that the modified PCBM, i.e., F, is an excellent acceptor for PSC based on bulk heterojunction active layers. A maximum overall PCE of 5.25% is achieved with the PSC based on the P3HT:F blend deposited from a mixture of solvents (chloroform/acetone) and subsequent thermal annealing at 120 °C.

A novel small molecule (SM) with a low-band-gap based on acenaphthoquinoxaline was synthesized and characterized. It was soluble in polar solvents such as N,N-dimethylformamide and dimethylacetamide. SM showed broad absorption curves in both solution and thin films with a long-wavelength maximum at 642 nm. The thin film absorption onset was located at 783 nm, which corresponds to an optical band gap of 1.59 eV. SM was blended with PCBM to study the donor-acceptor interactions in the blended film morphology and the photovoltaic response of the bulk heterojunction (BHJ) devices. The cyclic voltammetry measurements of the materials revealed that the HOMO and LUMO levels of SM are well aligned with those of PCBM, allowing efficient photoinduced charge transfer and suitable open circuit voltage, leading to overall power conversion efficiencies (PCEs) of approximately 2.21 and 3.23% for devices with the as-cast and thermally annealed blended layer, respectively. The increase in the PCE with the thermally annealed blend is mainly attributed to the improvement in incident photon to current efficiency (IPCE) and short circuit photocurrent (J(sc)). Thermal annealing leads to an increase in both the crystallinity of the blend and hole mobility, which improves the PCE.

Two novel low band gap soluble copolymers, P1 and P2, were synthesized and characterized. P1 consisted of alternating dihexyloxyphenylene and R- [[4-(diphenylamino)phenyl]methylene]-4-nitro-benzeneacetonitrile. P2 consisted of alternating dihexyloxyphenylene and R,R 0 -[(1,4-phenylene)dimethylidyne]bis(RZ,R 0 Z)-4-nitrobenzeneacetonitrile. These copolymers showed broad absorption curves with long-wavelength absorption maximum around 620 nm and optical band of 1.68 and 1.64 eV for P1 and P2, respectively. Both P1 and P2 were blended with PCBM to study the photovoltaic response of bulk heterojunction (BHJ) solar cells. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels of both P1 and P2 are well aligned with those of PCBM acceptor. This allows efficient photoinduced charge transfer and high open circuit voltage, leading to an overall power conversion efficiency (PCE) of 3.15% and 2.60% for the as cast P1:PCBM-and P2:PCBM-based devices, respectively. The PCE of the devices has been further improved up to 4.06% and 3.35% for the devices based on thermally annealed P1:PCBM and P2:PCBM blends, respectively.

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