Dimeric BODIPY Donors Based on the Donor–Acceptor Structure for All-Small-Molecule Organic Solar Cells

IF 5.4 3区 材料科学 Q2 CHEMISTRY, PHYSICAL
Le Wang, Minhao Zhu, Tingting Gu, Xu Liang, Sarvesh Kumar Pandey, Haijun Xu*, Rahul Singhal and Ganesh D. Sharma*, 
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Abstract

Herein, we have designed and synthesized two dimeric BODIPY consisting of a donor–acceptor backbone, in which electron-withdrawing groups of penta-fluorophenyl were introduced at the meso-position of the BODIPY core and different electron-donating groups of triphenylamine (ZMH-3) and carbazole (ZMH-4) groups were introduced at the 3,5-positions of BODIPY moieties. Both ZMH-3 and ZMH-4 showed optical band gaps of 1.49 and 1.39 eV, with deeper highest occupied molecular orbital energy levels of −5.61 and −5.59 eV, respectively. Moreover, the dipole moments of ZMH-3 and ZMH-4, estimated from DFT simulations, are 5.065 and 4.49 D, respectively, indicating that the excitons generated in the ZMH-3 exist with lower binding energy, which is beneficial for the efficient exciton dissociation. Considering these optical and energy levels, we have selected the nonfullerene acceptor ITIC (complementary absorption spectra and suitable energy levels) as the acceptor. After the optimization, the organic solar cells based on ZMH-3 and ZMH-4 attained power conversion efficiencies of about 12.26 and 8.23%, respectively. The enhanced value of power conversion efficiency for the ZMH-3-based OSCs is attributed to the efficient exciton dissociation efficiency, more efficient charge transport and extraction, and suppressed charge recombination.

Abstract Image

基于全小分子有机太阳能电池供体-受体结构的二聚体供体
本文设计并合成了两个由供体-受体主链组成的二聚体BODIPY,其中在BODIPY核的中间位置引入了五氟苯基的吸电子基团,在BODIPY基团的3,5位引入了三苯胺(ZMH-3)和咔唑(ZMH-4)的不同给电子基团。ZMH-3和ZMH-4的光学带隙分别为1.49和1.39 eV,最高已占据分子轨道能级分别为- 5.61和- 5.59 eV。此外,通过DFT模拟估计ZMH-3和ZMH-4的偶极矩分别为5.065和4.49 D,表明ZMH-3中产生的激子存在较低的结合能,有利于激子的有效解离。考虑到这些光学和能级,我们选择了非富勒烯受体ITIC(互补吸收光谱和合适的能级)作为受体。优化后,基于ZMH-3和ZMH-4的有机太阳能电池的功率转换效率分别约为12.26%和8.23%。zmh -3基OSCs的功率转换效率的提高主要归功于激子解离效率的提高、电荷输运和提取效率的提高以及电荷复合的抑制。
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来源期刊
ACS Applied Energy Materials
ACS Applied Energy Materials Materials Science-Materials Chemistry
CiteScore
10.30
自引率
6.20%
发文量
1368
期刊介绍: ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.
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