Journal
JOURNAL OF MATERIALS CHEMISTRY C
Volume 5, Issue 30, Pages 7574-7584Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7tc02553j
Keywords
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Funding
- European Research Council [307358]
- European Research Council (ERC) [307358] Funding Source: European Research Council (ERC)
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The computational assessment of materials through the prediction of molecular and crystal properties could accelerate the discovery of novel materials. Here, we present calculated energy-structure-function maps based on crystal structure prediction for a series of hypothetical organic molecular semiconductors, to demonstrate their utility in evaluating molecules prior to their synthesis. Charge transfer in organic semiconductors relies on the degree of p-conjugation and overlap of the p-systems of neighbouring molecules in the solid state. We explore the effects of varying levels of nitrogen substitution on the crystal packing and charge transport properties of aza-substituted pentacenes, in which C-H...N hydrogen bonding is predicted to favour co-planar molecular packing in preference to the edge-to-face herringbone packing seen for pentacene. The charge mobilities of predicted structures in the energy range of expected polymorphism were calculated, highlighting the important balance between intra- and intermolecular properties when designing novel organic semiconductors. The use of predicted landscapes to rank molecules according to their likely properties is discussed.
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