Exploring structure based charge transport relationships in phenyl diketopyrrolopyrrole single crystals using a 2D π–π dimer model system. Issue 16 (6th April 2017)

• Record Type: Journal Article
• Authors: Calvo-Castro, Jesus; McHugh, Callum J.
• Is Part Of: Journal of materials chemistry. Volume 5:Issue 16(2017)
• Page Start: 3993
• Page End: 3998
• Publication Date: 2017-04-06
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c7tc00434f
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Two dimensional π–π model dimer system will enable researchers to predict charge transport properties for phenyl-based diketopyrrolopyrroles using their single crystal π-stacking data. Abstract : Crystalline phenyl diketopyrrolopyrroles are often overlooked as charge transfer mediating materials in optoelectronic applications. We report an experimentally ratified two dimensional π–π model dimer system dispelling previous misconceptions regarding the potential of these materials as organic semiconductors and that will enable researchers to screen and predict charge transport potential solely on the basis of their single crystal derived π-stacking architectures. In testing our model system versus the available database of phenyl diketopyrrolopyrrole single crystal structures we reveal that these materials are characterised by intrinsically large thermal integrities and in many cases large charge transfer integrals, not solely restricted to dimeric interactions exhibiting close intermonomer arrangements and bearing low torsion of the core phenyl rings. This study will be of significant interest to the increasingly large community engaged in the quest to engineer π-conjugated organic based semiconducting devices and particularly those employing crystalline diketopyrrolopyrroles.