Impact of systematic structural variation on the energetics of π−π stacking interactions and associated computed charge transfer integrals of crystalline diketopyrrolopyrroles
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Author
Calvo-Castro, Jesus
Warzecha, Monika
Kennedy, Alan R.
McHugh, Callum J.
McLean, Andrew J.
Attention
2299/19369
Abstract
Control over solid state structure is critical for effective performance in optoelectronic devices bearing π-conjugated charge mediating organic materials. A series of five structurally related N-benzyl-substituted diketopyrrolopyrroles (DPPs) differing ... Novel crystal structures demonstrating long molecular axis, slipped, π−π cofacial stacking motifs and associated semiconductor bands in a series of N-benzylated diketopyrrolopyrroles are reported. Through variation of just 2 atoms from 60, clear crystal structure/(computed) charge transport activity interdependency is observed, with two structures exhibiting hole transport integrals comparable to Rubrene, a highly effective positive charge carrying, organic, crystalline material