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

Caddeo, C., Fazzi, D., Caironi, M., & Mattoni, A. (2014). Atomistic Simulations of P(NDI2OD-T2) Morphologies: From Single Chain to Condensed Phases. The Journal of Physical Chemistry B, 118(43), 12556-12565. doi:10.1021/jp5085789.

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Caddeo, Claudia1, 2, Author
Fazzi, Daniele3, Author           
Caironi, Mario4, Author
Mattoni, Alessandro2, Author
Affiliations:
1Dipartimento di Fisica, Università degli Studi di Cagliari, Cittadella Universitaria, I-09042 Monserrato, Cagliari, Italy, ou_persistent22              
2Istituto Officina dei Materiali (CNR - IOM SLACS), Unità di Cagliari, Cittadella Universitaria, I-09042 Monserrato, Cagliari, Italy, ou_persistent22              
3Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
4Center for Nano Science and Technology@PoliMi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano, Italy, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2014-08-252014-09-292014-09-292014-10-30
 Publication Status: Issued
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp5085789
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Title: The Journal of Physical Chemistry B
  Other : J. Phys. Chem. B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 118 (43) Sequence Number: - Start / End Page: 12556 - 12565 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1