Heteroheptacene-based acceptors with thieno[3,2-b]pyrrole yield high-performance polymer solar cells

Rationally utilizing and developing synthetic units is of particular significance for the design of high-performance non-fullerene small-molecule acceptors (SMAs). Here, a thieno[3,2-b]pyrrole synthetic unit was employed to develop a set of SMAs (ThPy1, ThPy2, ThPy3 and ThPy4) by changing the number or the position of the pyrrole ring in the central core based on a standard SMA of IT-4Cl, compared to which the four thieno[3,2-b]pyrrole-based acceptors exhibit bathochromic absorption and upshifted frontier orbital energy level due to the strong electron-donating ability of pyrrole. As a result, the polymer solar cells (PSCs) of the four thieno[3,2-b]pyrrole-based acceptors yield higher open-circuit voltage and lower energy loss relative to those of the IT-4Cl-based device. What is more, the ThPy3-based device achieves a power conversion efficiency (PCE) (15.3%) and an outstanding fill factor (FF) (0.771) that are superior to the IT-4Cl-based device (PCE = 12.6%, FF = 0.758). The ThPy4-based device realizes the lowest energy loss and the smallest optical band gap, and the ternary PSC device based on PM6:BTP-eC9:ThPy4 exhibits a PCE of 18.43% and a FF of 0.802. Overall, this work sheds light on the great potential of thieno[3,2-b]pyrrole-based SMAs in realizing low energy loss and high PCE. Four heteroheptacene-based acceptors using thieno[3,2-b]pyrrole building block were developed for the first time, and all the four acceptors-based devices realized high performance and low energy loss.Funding Agencies|National Key Research and Development Program of China - Ministry of Science and Technology [2019YFA0705900]; Basic and Applied Research Major Programme of Guangdong Province [2019B030302007]; National Natural Science Foundation of China [91433202]; Shenzhen Technology and Innovation Commission through Shenzhen Fundamental Research Program [JCYJ20200109140801751]; Hong Kong Innovation and Technology Commission [ITC-CNERC14SC01]; Foshan-HKUST [FSUST19-CAT0202]; Hong Kong Research Grants Council (RIF project) [R6021-18]; Hong Kong Research Grants Council (CRF project) [C6023-19G]; Hong Kong Research Grants Council (GRF project) [16310019, 16310020]