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 J. McHugh

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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
Number of pages9
JournalCrystEngComm
Early online date22 Nov 2016
DOIs
Publication statusE-pub ahead of print - 22 Nov 2016

Keywords

  • aryl compounds
  • N-substitution
  • crystalline diketopyrrolopyrroles
  • electron transport
  • molecular design strategies
  • phenyl structures

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