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17 October 2013 Multiscale analysis of effect of solvents on the P3HT-PCBM active layer
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Solvents are often used in the active layer formation process in many photonic applications such as organic solar cell, organic led, organic wavelength conversion and photorefractive materials. In this contribution, multiscale modeling and simulation was used to reveal phase separation in P3HT-PCBM at mesoscale level due to attractionrepulsion between different organic functional groups of active ingredient molecules and solvent molecules. Force field parameters for mesoscale calculation were obtained from dynamic mapping of results from molecular dynamic simulations. DFT calculation was used to describe energy changes of active ingredient molecules due to surrounded residual solvent molecules. The simulation results from no solvent, chloroform, dichlorobenzene and chlorobenzene cases indicated that chlorobenzene exhibits strong attraction with fullerene of PCBM and strong repulsion with all the other functional groups, therefore leads to least phase segregation. DFT calculation showed that residual solvent molecules can slightly lower the energy but do not alter the value of band gap.
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Min Huang and Manhua Liu "Multiscale analysis of effect of solvents on the P3HT-PCBM active layer", Proc. SPIE 8830, Organic Photovoltaics XIV, 88301Y (17 October 2013);

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