Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
A typical composition of the bulk heterojunction (BHJ) portion of solution-processed organic photovoltaic devices (OPVD) includes a polymer acting as electron donor, a fullerene (either pure like C60 or functionalized for solubility) as electron acceptor and possibly other organic small molecules as additives improving the device performance. In order to investigate the location in the BHJ of the additive 4-(1-pyrene)-butyric acid methyl ester (M1P) and support the study of its suggested electronic interactions with donors and acceptors, forcefield molecular dynamics simulations were applied to BHJ molecular models at atomistic level (AMD). Some preliminary results were collected on a small assembly containing 216 C60 and 216 M1P molecules.
Solid-state organization and processing of BHJs are best addressed on length and time scales that are currently explored by AMD with difficulty and limitations. They are more easily accessible to coarse grained molecular dynamics (CGMD) simulations. With the aim of developing suitable coarse grained forcefield parameters for all BHJ components, the applicability of this approach was tested on pure M1P molecular assemblies.
Within the framework of the VOTCA [1] program package, a coarse grained model for the M1P molecule was defined and its associated bonded potentials were derived by Boltzmann inversion. As one of many possible methodologies, the Iterative Boltzmann Inversion (IBI) was adopted for non-bonded interactions: distribution functions calculated from reference AMD simulations were reproduced as accurately as possible by iteratively refining coarse grained potentials of mean force.
The tabulated potentials for bonded and non-bonded interactions calculated with VOTCA were then used in the CGMD simulation of a periodic system containing 1728 coarse grained M1P models. All AMD andCGMD simulations were performed with GROMACS [2].
Atomistic assembly of 216 C60 and 216 M1P molecules; full atomistic representation of M1P; coarse grained model of M1P; coarse grained assembly of 1728 M1P models
1 www.votca.org 2 www.gromacs.org
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