Fine-Tuning the Energy Levels of a Nonfullerene Small-Molecule Acceptor to Achieve a High Short-Circuit Current and a Power Conversion Efficiency over 12% in Organic Solar Cells

Abstract

Organic solar cell optimization requires careful balancing of current–voltage output of the materials system. Here, such optimization using ultrafast spectroscopy as a tool to optimize the material bandgap without altering ultrafast photophysics is reported. A new acceptor–donor–acceptor (A–D–A)-type small-molecule acceptor NCBDT is designed by modification of the D and A units of NFBDT. Compared to NFBDT, NCBDT exhibits upshifted highest occupied molecular orbital (HOMO) energy level mainly due to the additional octyl on the D unit and downshifted lowest unoccupied molecular orbital (LUMO) energy level due to the fluorination of A units. NCBDT has a low optical bandgap of 1.45 eV which extends the absorption range toward near-IR region, down to ≈860 nm. However, the 60 meV lowered LUMO level of NCBDT hardly changes the V_oc level, and the elevation of the NCBDT HOMO does not have a substantial influence on the photophysics of the materials. Thus, for both NCBDT- and NFBDT-based systems, an unusually slow (≈400 ps) but ultimately efficient charge generation mediated by interfacial charge-pair states is observed, followed by effective charge extraction. As a result, the PBDB-T:NCBDT devices demonstrate an impressive power conversion efficiency over 12%—among the best for solution-processed organic solar cells.

An acceptor-donor-acceptor nonfullerene acceptor NCBDT is reported. NCBDT exhibits a low optical bandgap of 1.45 eV and broadened absorption range. The PBDB-T:NCBDT-based device achieves an impressive PCE of 12.12% and J_sc over 20 mA cm^-2 – one of the best results for solution-processed OSCs. Further photophysical study reveals slow (≈400 ps) yet efficient free charge generation.

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