研究目的
To rationally design active layer materials to further improve OPV performance under the guideline of a semi-empirical model.
研究成果
Guided by a semi-empirical model, two new small molecule acceptors, F-2F and FO-2F, were designed and synthesized. FO-2F based OPV achieves an impressive PCE of 15.05% with a Voc of 0.878 V, a Jsc of 22.26 mA cm-2 and a notable FF of 0.77, demonstrating that higher performance molecules could be designed and achieved starting from previous well-performed molecules using our semi-empirical model as a guide.
研究不足
The absorption λonset of FO-2F, though close to the suggested optimal valves suggested by the semi-empirical model, is still not fully optimized. The detailed mechanism behind Eloss still remains unclear.
1：Experimental Design and Method Selection:
Guided by a semi-empirical model, two new small molecule acceptors, F-2F and FO-2F, were designed and synthesized based on an acceptor F-H.
2：Sample Selection and Data Sources:
F-2F and FO-2F were synthesized and characterized by 1H/13C NMR and high-resolution mass spectrometry (HRMS).
3：List of Experimental Equipment and Materials:
UV-vis absorption spectra, electrochemical cyclic voltammetry measurements, thermogravimetric analysis (TGA), density functional theory (DFT) calculations.
4：Experimental Procedures and Operational Workflow:
The synthetic routes of F-2F and FO-2F are shown in Scheme S
5：The detailed procedures and characterization are summarized in the Supporting Information. Data Analysis Methods:
The energy levels of F-2F and FO-2F were investigated by electrochemical cyclic voltammetry measurements. Theoretical calculations were performed using density functional theory (DFT) at the B3LYP/6-31G* level to study optimal geometric configurations.
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