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Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors

Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors
Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors
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 π-conjugation and overlap of the π-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.
2050-7526
Campbell, Joshua E.
09d87084-e709-457b-8a97-1b12acdd1b56
Yang, Jack
4f29196a-5127-4511-8dba-4aea32a4e25e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Campbell, Joshua E.
09d87084-e709-457b-8a97-1b12acdd1b56
Yang, Jack
4f29196a-5127-4511-8dba-4aea32a4e25e
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636

Campbell, Joshua E., Yang, Jack and Day, Graeme M. (2017) Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors. Journal of Materials Chemistry C. (doi:10.1039/C7TC02553J).

Record type: Article

Abstract

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 π-conjugation and overlap of the π-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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structure-prediction-azapentacene - Accepted Manuscript
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Accepted/In Press date: 4 July 2017
e-pub ahead of print date: 4 July 2017
Organisations: Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 412025
URI: https://eprints.soton.ac.uk/id/eprint/412025
ISSN: 2050-7526
PURE UUID: 1a6a2968-bac5-43d3-8667-b4b91ac93b25
ORCID for Jack Yang: ORCID iD orcid.org/0000-0003-3589-6807
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Jul 2017 16:31
Last modified: 15 Aug 2019 04:46

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Contributors

Author: Joshua E. Campbell
Author: Jack Yang ORCID iD
Author: Graeme M. Day ORCID iD

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