研究目的
Investigating the optoelectronic and charge transport properties of eight novel diketopyrrolopyrrole (DPP)-based A–D–A–D–A structure molecules for organic solar cells (OSCs) applications.
研究成果
The introduction of different π-bridges can effectively tune the EHOMO, ELUMO, Eg, λ, and absorption spectra for the studied molecules. The designed molecules can serve as donor materials, and some can also be used as hole and/or electron transport materials for OSCs.
研究不足
The study is limited to computational analysis and does not include experimental validation of the designed molecules' performance in actual organic solar cells.
1：Experimental Design and Method Selection:
The study employed DFT and TD-DFT computational approaches with the B3LYP/6-31G(d,p) and TD-B3LYP/6-31G(d,p) methods to investigate the optoelectronic and charge transport properties of the designed molecules.
2：Sample Selection and Data Sources:
Eight novel DPP-based molecules were designed with different planar electron-rich groups as the donor π-bridges.
3：List of Experimental Equipment and Materials:
Gaussian 09 software was used for all calculations.
4：Experimental Procedures and Operational Workflow:
Geometrical optimizations in the ground states (S0) and the first-excited singlet state (S1) were performed with the DFT and TD-DFT methods, respectively. The absorption spectra were simulated with the TD-DFT method.
5：Data Analysis Methods:
The optical and charge transporting parameters, such as EHOMO, ELUMO, Eg, the reorganization energy (λ), and absorption spectra were analyzed.
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