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, Callum J. McHugh, Alan R. Kennedy, Graeme Morris, Sebastian Maczka, Connor Thomson

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
35 Downloads (Pure)

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
Issue number48
DOIs
Publication statusPublished - 22 Nov 2016

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