研究目的
To tune the opto-electronic properties of Alkoxy-Induced Naphtho-dithiophene based electron acceptors through modifying the bridge groups for high performance organic solar cells.
研究成果
The designed molecules, especially S3, exhibit strong absorption in the infrared region, low energy gaps, high charge transfer rates, and high electron mobility, making them excellent performers for organic solar cells compared to the reference molecule R.
研究不足
The computational resources available did not allow for 0-0 calculations, which are more reliable for absorption spectra simulation.
1：Experimental Design and Method Selection:
DFT and TD-DFT methods were used for calculations with Gaussian 09 software and Gauss view
2：0 for visualization. B3LYP/6-31G(d,p) was selected as the optimal level of theory for studying photovoltaic properties. Sample Selection and Data Sources:
Four new molecules (S1-S4) were designed and compared with a reference molecule R.
3：List of Experimental Equipment and Materials:
Gaussian 09 software, Gauss view
4：0, and origin software for graph plotting. Experimental Procedures and Operational Workflow:
Absorption spectra, energy band gap, charge transfer analysis, transition density matrix (TDM), dipole moment, and open circuit voltages were calculated.
5：Data Analysis Methods:
Reorganization energies, exciton binding energy, and charge mobilities were analyzed to evaluate the efficiency of organic solar cells.
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