A multiscale molecular simulation model for modeling the polymer-inorganic nanocrystal hybrid solar cells is developed. We constructed a coarse-grained model for simulating P3HT:TiO2  nanocrystal hybrid blends with different TiO2 nanocrystal shapes (nanoparticle or nanorod) based on our previous work on polymer-fullerene blends (Lee, Pao, Chu, Energy & Environmental Sci. 2011), and evaluated morphological properties including domain size, specific interface, percolation probability and degree of crystallinity of P3HT using a spatial-discretization scheme. The morphologies of both P3HT:TiO2 nanoparticle and nanorod blends provide comprehensive insights into recent electron tomography and photocarrier dynamics experiments. Furthermore, we reveal that TiO2 nanocrystals provide heterogeneous nucleation sites for P3HT crystallization, and TiO2 nanorods help promote P3HT crystallinity because P3HT chains prefer aligning along the axis of nanorods. Therefore, this work provides insights into the interplay between organizations of inorganic nanocrystals and conducting polymers, potentially help researchers develop polymer-inorganic hybrid solar cells with superior performance.

Multiscale molecular simulations of the 3D morphology of polymer-inorganic nanocrystal hybrid solar cells

244th National Meeting (2012)

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