Issue 1, 2013

Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations

Abstract

A comprehensive insight into the correlations of the nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction (BHJ) hybrid solar cells is the key toward nanomorphology control for improving device performance. In this study, we investigated the organizations of both the polymer and nanocrystals in polymer/inorganic nanocrystal hybrid solar cells by performing multiscale molecular simulations of P3HT:TiO2 nanocrystal BHJs incorporating nanocrystals with two different dimensionalities, namely, zero-dimensional nanoparticles (NPs), and one-dimensional nanorods (NRs). We reveal that nanocrystal dimensionality has significant impacts on the polymer/nanocrystal organizations for polymer/inorganic nanocrystal hybrid blends. One-dimensional nanocrystals, such as TiO2 NRs, can effectively enhance the polymer degree of crystallinity as a result of preferential polymer chain alignment along the axial dimension of the NRs, thereby promoting hole transport; in addition, the elongated, anisotropic NRs significantly reduce the probability of electron hopping, and maintain a high specific interfacial area for efficient exciton dissociation. Therefore, the present study demonstrates the possibility of the nanoscale morphology control of polymer/inorganic nanocrystal BHJ hybrid blends via tuning the nanocrystal shapes, which is potentially helpful for developing next-generation polymer/inorganic nanocrystal hybrid electronic devices such as solar cells or thin film transistors.

Graphical abstract: Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations

Supplementary files

Article information

Article type
Paper
Submitted
05 Sep 2012
Accepted
13 Nov 2012
First published
13 Nov 2012

Energy Environ. Sci., 2013,6, 307-315

Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations

C. Lee, C. Pao and C. Chen, Energy Environ. Sci., 2013, 6, 307 DOI: 10.1039/C2EE23372J

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