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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

2016; Royal Society of Chemistry; Volume: 18; Issue: 48 Linguagem: Inglês

10.1039/c6ce02261h

1466-8033

Jesus Calvo‐Castro, Sebastian Maczka, C. Thomson, G.C. Morris, Alan R. Kennedy, Callum J. McHugh,

Perovskite Materials and Applications

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.