Self‐Assembled Polythiophene‐Based Nanostructures: Numerical Studies

Abstract

This review highlights recent advances achieved by different groups with various molecular simulation approaches for the prediction and fine‐tuning of the supramolecular organization of thiophene derivatives, oligo‐ and polythiophenes. The focus is on functionalized oligo‐ and polythiophenes, including bio‐inspired thiophene/peptide copolymers (“molecular chimeras”). The subject matter of the article is divided up into subsections covering electronic and structural properties of single molecules, solution and solid‐state self‐assembly, amorphous polythiophene and polymer blends, thiophene‐based nanomechanical devices, self‐organization on substrates and applications. A number of examples are used to provide experimental data with which to compare the theoretical predictions.

Structure of P3HT crystals, thin films, and solutions by UV/Vis spectral analysis

“…In contrast to Bhatta et al, 39 we distinguish head, tail, and central thiophene units as they feature different charge distributions. [40][41][42][43] A list of all modified force field parameters is contained in Tables 1 and 2. 2).…”

Multi-Scale Modeling of Bulk Heterojunctions for Organic Photovoltaic Applications

“…Fullerene derivatives are important electron acceptors and have been studied with different models in varying degrees of detail (Andersson et al, 2008;Arif et al, 2007;Choudhury, 2006;Girifalco, 1992;Hagen et al, 1993;Kim & Tománek, 1994;Qiao et al, 2007;Wong-Ekkabut et al, 2008). Polythiophenes have only recently been studied by computer simulations (Akaike et al, 2010;Botiz & Darling, 2009;Cheung et al, 2009a;Curco & Aleman, 2007;Do et al, 2010;Gus'kova et al, 2009;Widge et al, 2007;2008). We will discuss below simulations of different organic semiconductor materials where we first discuss fullerenes and thiophenes and then discuss a few other commonly used materials.…”

“…For the most part, MD calculations of interactions between oligomers of polymers with a surface have been performed starting from a crystalline polymer structure that is then lowered onto the surface. MD simulations of thiophenes on surfaces have been recently reviewed (Gus'kova et al, 2009). Modelling of P3HT on a ZnO with the specific application of OPV devices was modelled by Saba et al (2011) This group allowed a slab of P3HT 12-mers interact with a ZnO (1010) surface at 2 K and determined that the structure formed by the P3HT is face on to the ZnO and also that the P3HT crystal spacing increases to lattice match to the ZnO.…”

Control over the photophysical properties of nanoparticles of regioregular poly(3-octylthiophene) using various poor solvents

“…Their environmental stability and large extent of p-orbital overlapping in their crystalline structure, resulting in relatively high charge carrier mobility, make them suitable for these advanced technologies [9][10][11]. It has been known that the aggregation of conjugated polymers plays an important role on the performance of these devices.…”