Abstract
The effect of intermolecular interactions between the chains of the amorphous PFO–MEH-PPV films built from toluene and tetrahydrofuran (THF) were studied by atomistic molecular dynamics simulations, applying a successive solvent removal procedure. In the good solvent toluene, the incidence of topological entanglements is more significant. While in the poor solvent, coplanar interactions between neighbouring segments of the chains were also found, which is characteristics of cohesional entanglements. Structure factor curves of the films showed three peaks associated with the microstructure of the film, as previously reported by WAX diffractogram measurements. Moreover, the good solvent promotes more flexibility in dihedral angles, and the chains become nearer to each other.
Highlights
The versatile applications of p-conjugated organic semiconductors for photovoltaic solar cells, light-emitting diodes, eld-effect transistors, and other optoelectronic devices, have attracted technological as well as scienti c interests
The effect of intermolecular interactions between the chains of the amorphous PFO–MEH-PPV films built from toluene and tetrahydrofuran (THF) were studied by atomistic molecular dynamics simulations, applying a successive solvent removal procedure
The structural properties of PFO–MEH-PPV lm models built from tetrahydrofuran (THF) and toluene were evaluated through a gradual solvent removal procedure in atomistic molecular dynamics (MD) simulations
Summary
The versatile applications of p-conjugated organic semiconductors for photovoltaic solar cells, light-emitting diodes, eld-effect transistors, and other optoelectronic devices, have attracted technological as well as scienti c interests. In their potential commercial uses, researchers have been seeking exible, wearable, and eco-friendly materials.[1,2]. Controlling the polymer chains con guration is fundamental to achieving high-performance devices
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