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Issue 48, 2016
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Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles

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Abstract

The influence of systematic variation of aryl and N-substitution on predicted charge transport behaviour in a series of crystalline diketopyrrolopyrroles is evaluated. A correct combination of substituents is revealed to maximise those properties which dictate device performance in organic single crystals based upon this structural motif. For electron transport, furan and N-alkyl substitution emerge as optimal molecular design strategies, whilst phenyl structures bearing N-benzyl substituents are shown to offer the most significant promise as highly sought after crystalline hole transport materials.

Graphical abstract: Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles

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Article information


Submitted
27 Oct 2016
Accepted
22 Nov 2016
First published
22 Nov 2016

CrystEngComm, 2016,18, 9382-9390
Article type
Paper

Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles

J. Calvo-Castro, S. Maczka, C. Thomson, G. Morris, A. R. Kennedy and C. J. McHugh, CrystEngComm, 2016, 18, 9382
DOI: 10.1039/C6CE02261H

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