研究目的
Investigating the effects of non-halogenated solvents on the properties of solution-processed polymeric thin films for photovoltaic applications through computational studies.
研究成果
The study demonstrates that MD simulations can effectively capture the main features of real polymeric films formed by solvent evaporation. The non-halogenated solvent o-MA can be used to make thin films without any loss in electrical and morphological properties compared to the halogenated solvent o-DCB, suggesting a more environmentally friendly approach to large-scale production of organic solar cells.
研究不足
The theoretical model simulates a non-reactive system, which does not allow the break of chemical bonds with increasing distance. The study also neglects variations of transfer integrals associated with different orientations of adjacent states and electronic correlation effects.
1：Experimental Design and Method Selection:
Classical molecular dynamics (MD) calculations were used to simulate the formation of PTB7-Th thin films processed with two different solvents (o-DCB and o-MA). A solvent evaporation protocol was applied to simulate the film formation.
2：Sample Selection and Data Sources:
PTB7-Th was chosen as the donor material for OPVs. The solvents used were ortho-dichlorobenzene (o-DCB) and ortho-methylanisole (o-MA).
3：List of Experimental Equipment and Materials:
GROMACS package for MD simulations, Gaussian 09 package for DFT calculations, and Monte Carlo method for hole mobility calculations.
4：Experimental Procedures and Operational Workflow:
MD simulations were performed to simulate the solvent evaporation process and film formation. The Monte Carlo method was used to calculate hole mobility based on the resulting film morphology.
5：Data Analysis Methods:
The properties of the thin films were analyzed, including energy differences, morphology, surface roughness, and hole mobility. Comparisons were made with experimental data.
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