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Issue 47, 2016
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Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

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Abstract

The morphologies and electron mobilities for 20 single-crystal and 21 thin-film organic n-type semiconductors are predicted using a multi-mode methodology previously applied by our group for p-type materials [I. Yavuz, et al., J. Am. Chem. Soc., 2015, 137, 2856–2866]. The calculations simulate Marcus charge-hopping with a kinetic Monte Carlo method using the VOTCA package of Andrienko et al. The calculations assume perfect order for single crystal morphologies, but structural disorder is incorporated into thin-film calculations using molecular dynamics to simulate the energetic disorder of thin-film morphologies. Predicted electron mobilities for both morphologies are typically within one order of magnitude.

Graphical abstract: Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

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Supplementary files

Article information


Submitted
03 Sep 2016
Accepted
10 Nov 2016
First published
10 Nov 2016

J. Mater. Chem. C, 2016,4, 11238-11243
Article type
Paper

Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

I. Yavuz, S. A. Lopez, J. B. Lin and K. N. Houk, J. Mater. Chem. C, 2016, 4, 11238
DOI: 10.1039/C6TC03823A

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