研究目的
Investigating the effect of structural isomerism on the molecular geometry, absorption, energy level, film morphology, and photovoltaic performance of benzodithiophene-fused perylene diimide acceptors in non-fullerene organic solar cells.
研究成果
The study demonstrates that structural isomerism in benzodithiophene-fused perylene diimide acceptors significantly affects molecular geometry, optoelectronic properties, and photovoltaic performance. The BdT-containing BPDI-2 acceptor, with its highly twisted skeleton, shows superior performance in non-fullerene organic solar cells compared to the BDP-containing BPDI-1, achieving a higher photovoltaic efficiency of 4.44%. This highlights the importance of molecular geometry and aggregation behavior in the design of efficient non-fullerene acceptors.
研究不足
The study is limited by the specific isomeric structures of the benzodithiophene-fused perylene diimides and their performance in non-fullerene organic solar cells. Potential areas for optimization include further tuning of molecular structures and device engineering to enhance photovoltaic efficiency.
1：Experimental Design and Method Selection
The study involved the synthesis of two isomeric benzodithiophene-fused perylene diimides (BPDI-1 and BPDI-2) via photo-induced ring-closure reaction. The methodology included the use of DFT calculations to investigate the isomeric effect on geometries and frontier orbital energy levels.
2：Sample Selection and Data Sources
Samples were synthesized from perylene diimide (PDI) acceptor and isomeric benzodithiophene donor cores (BDP and BdT). Data sources included NMR, HRMS, elemental analysis, UV-vis-NIR absorption spectra, CV measurements, and AFM.
3：List of Experimental Equipment and Materials
Equipment included a Brüker AVANCE 400 spectrometer for NMR, Perkin-Elmer Cary 60 UV–Vis–NIR spectrometer for absorption spectra, Netzsch TG 209 thermogravimetric analyzer for TGA, DSC Q10 for DSC, CHI660E electrochemistry workstation for CV, and BRUKER multi-mode 8 for AFM. Materials included PDI-Br, BDP-Sn, BdT-Sn, and various organic solvents.
4：Experimental Procedures and Operational Workflow
The synthesis involved Stille coupling reactions and photo-induced cyclization. Photovoltaic devices were fabricated with an inverted structure of ITO/ZnO/PTB7-Th:acceptor/MoO3/Al. The active layers were spin-coated from chlorobenzene solution with/without additives.
5：Data Analysis Methods
Data analysis included the calculation of optical band gaps from absorption spectra, determination of HOMO and LUMO energy levels from CV measurements, and evaluation of charge transport mobility using the SCLC method.
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Brüker AVANCE 400 spectrometer
AVANCE 400
Brüker
Characterization of NMR spectra
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BRUKER multi-mode 8
multi-mode 8
BRUKER
Atomic force microscopy imaging
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Perkin-Elmer Cary 60 UV–Vis–NIR spectrometer
Cary 60
Perkin-Elmer
Measurement of UV-vis-NIR absorption spectra
Cary 60 UV-Vis Spectrophotometer
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Netzsch TG 209 thermogravimetric analyzer
TG 209
Netzsch
Thermogravimetric analysis
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DSC Q10
Q10
TA Instruments
Differential scanning calorimetry
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CHI660E electrochemistry workstation
CHI660E
Chenhua
Cyclic voltammetry measurements
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