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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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Publication details

The article was received on 03 Sep 2016, accepted on 10 Nov 2016 and first published on 10 Nov 2016


Article type: Paper
DOI: 10.1039/C6TC03823A
Citation: J. Mater. Chem. C, 2016,4, 11238-11243
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    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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