Insight into how molecular structures of thiophene-based conjugated polymers affect crystallization behaviors

    Authors

    J. H. Liu; I. A. Mikhaylov; J. H. Zou; I. Osaka; A. E. Masunov; R. D. McCullough;L. Zhai

    Comments

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    Abbreviated Journal Title

    Polymer

    Keywords

    Conjugated polymer; Polythiophene; Crystallization; FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; CHARGE-TRANSPORT; SOLAR-CELLS; COPOLYMERS; PERFORMANCE; CRYSTALS; MOBILITY; POLY(3-HEXYLTHIOPHENE); NANOFIBERS; Polymer Science

    Abstract

    Combining the structural characterization of solution crystals fabricated from thiophene-based conjugated polymers with different molecular structures and a theoretical investigation of the polymer conformational transformability leads to an interesting discovery of the relationship between the molecular structures and their crystallization behaviors. The chain folding or nonfolding behavior of thiophene-based conjugated polymers in crystallization, an important factor to shape polymer crystals, is determined by their molecular structures, and can be estimated by the inter-ring rotation energy barriers of the polymer backbones. A quantitative theoretical calculation is proposed to evaluate the inter-ring rotation energy barriers, and the values are correlated with the experimentally observed chain folding or nonfolding behavior. The higher percentage of type I inter-ring a bond (CH(3) and H are at 3 and 3' position of adjacent aromatic rings, respectively) or the lower average rotation barrier in polymer backbones creates higher capability of polymer conformational transformation and higher tendency of chain folding. Our study provides a valid prediction of the crystallization behavior of thiophene-based conjugated polymers through a theoretical evaluation of conjugated polymer molecular structures, and offers an essential understand of the structure-property relationship of conjugated polymers. (C) 2011 Elsevier Ltd. All rights reserved.

    Journal Title

    Polymer

    Volume

    52

    Issue/Number

    10

    Publication Date

    1-1-2011

    Document Type

    Article

    Language

    English

    First Page

    2302

    Last Page

    2309

    WOS Identifier

    WOS:000290131500024

    ISSN

    0032-3861

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