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Atomistic Simulations of P(NDI2OD-T2) Morphologies: From Single Chain to Condensed Phases

Atomistic Simulations of P(NDI2OD-T2) Morphologies: From Single Chain to Condensed Phases

Claudia Caddeo, Daniele Fazzi, Mario Caironi, Alessandro Mattoni

J Phys Chem B. 2014 Oct 30;118(43):12556-65.

PMID: 25264852

Abstract:

We investigate theoretically the structure, crystallinity, and solubility of a high-mobility n-type semiconducting copolymer, P(NDI2OD-T2), and we propose a set of new force field parameters. The force field is reparametrized against density functional theory (DFT) calculations, with the aim to reproduce the correct torsional angles that govern the polymer chain flexibility and morphology. We simulate P(NDI2OD-T2) oligomers in different environments, namely, in vacuo, in the bulk phase, and in liquid toluene and chloronaphthalene solution. The choice of these solvents is motivated by the fact that they induce different kinds of molecular preaggregates during the casting procedures, resulting in variable device performances. Our results are in good agreement with the available experimental data; the polymer bulk structure, in which the chains are quite planar, is correcly reproduced, yet the isolated chains are flexible enough to fold in vacuo. We also calculate the solubility of P(NDI2OD-T2) in toluene and chloronaphthalene, predicting a much better solubility of the polymer in the latter, also in accordance to experimental observations. Different morphologies and dynamics of the oligomers in the two solvents have been observed. The proposed parameters make it possible to obtain the description of P(NDI2OD-T2) in different environments and can serve as a basis for extensive studies of this polymer semiconductor, such as, for example, the dynamics of aggregation in solvent.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1100243400	P(NDI2OD-T2)		1100243-40-0	Price

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