Multiscale Modeling of Organic Materials: from the Morphology Up
Riccardo Alessandri a, Siewert J. Marrink a
a Zernike Institute for Advanced Materials, University of Groningen, The Netherlands, Nijenborgh, 7, Groningen, Netherlands
Proceedings of Online International Conference on Hybrid and Organic Photovoltaics (OnlineHOPV20)
Online, Spain, 2020 May 26th - 29th
Organizers: Tracey Clarke, James Durrant, Annamaria Petrozza and Trystan Watson
Poster, Riccardo Alessandri, 126
Publication date: 22nd May 2020

Blends of organic semiconducting materials are paramount in several subfields of organic electronics – organic photovoltaics or organic thermoelectrics to name a few. The self-assembly process which takes place during the solution-processing step employed to fabricate these devices leads to kinetically trapped morphologies consisting of intimately intermixed materials. The morphology of the blend is as important for the device functioning as the electronic properties of the single components. The absence of robust molecular structure-morphology-performance relationships hinders further developments in this field.

Here, we showcase how coarse-grain (CG) molecular dynamics employing transferable models based on the Martini [1] CG force field can be used to model soft matter blends relevant for organic electronics [2-4]. CG molecular dynamics simulations are used to generate morphologies taking into account the processing conditions, such as spin-coating and thermal annealing [2,3]. These CG simulations can also be used to probe the miscibility of a certain molecule in molecular environments of different polarity [4]. Martini models possess the key advantage of being transferable, thus allowing for a broad range of applications without the need to reparametrize the force field each time. This is important in order to speed up the computational time scale related to the development of models. Moreover, Martini models retain a sizable degree of chemical specificity and can be directly back-mapped to atomistic resolution. This is also paramount to connect morphological arrangements in the blends to molecular features and electronic properties [5].

R.A. thanks the Netherlands Organisation for Scientific Research NWO (Graduate Programme Advanced Materials, No. 022.005.006) for financial support.

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