研究目的
To understand and modulate molecular packing through donor-acceptor interactions in conjugated small molecules to improve transistor performance.
研究成果
The donor-acceptor strategy effectively tunes molecular packing from 1D to 2D structures, enhancing charge transport and achieving high electron mobility up to 3.29 cm2 V?1 s?1 in SC-OFETs. This provides a reliable method for designing conjugated materials with improved performance.
研究不足
The study relies on crystal structure prediction rather than experimental crystal structures, which may introduce uncertainties. Device performance was measured in air, which might affect stability, and non-ideal transistor properties were observed. The approach is specific to BDOPV and thiophene systems, limiting generalizability.
1：Experimental Design and Method Selection:
The study involved designing three BDOPV derivatives with varying donor units, using theoretical calculations (DFT) and crystal structure prediction (CSP) to analyze molecular packing and charge transport properties. Experimental methods included synthesis, optical and electrochemical characterization, and device fabrication.
2：Sample Selection and Data Sources:
Three small molecules (BDOPV, T-BDOPV, T-BDOPV-T) were synthesized and characterized. Single crystals were grown using slow solvent vapor diffusion.
3：List of Experimental Equipment and Materials:
Equipment included Gaussian program for DFT calculations, Materials Studio for CSP, Keithley 4200 SCS for transistor evaluation, and various instruments for synthesis and characterization (e.g., TGA, CV, SEM). Materials included chloroform, acetonitrile, isopropanol, Cytop, gold for electrodes.
4：Experimental Procedures and Operational Workflow:
Molecules were synthesized via substitution and coupling reactions. Single crystals were grown and used in SC-OFET devices with BG/TC configuration. Devices were fabricated by spin-coating crystals, depositing electrodes, and measuring performance in air.
5：Data Analysis Methods:
Data were analyzed using DFT for energy levels, CSP for packing modes, and transfer integrals calculated via energy splitting method. Mobility was calculated from transistor saturation regime equations.
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