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

Jesus Calvo-Castro, Sebastian Maczka, Connor Thomson, Graeme Morris, Alan R. Kennedy, Callum McHugh

Research output: Contribution to journalArticle

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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.

Original languageEnglish
Pages (from-to)9382-9390
Number of pages9
JournalCrystEngComm
Volume18
DOIs
Publication statusPublished - 22 Nov 2016

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