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Large–scale computational screening of molecular organic semiconductors using crystal structure prediction

Yang, Jack, Sandip, De, Campbell, Joshua, Li, Sean, Ceriotti, Michele and Day, Graeme M. (2018) Large–scale computational screening of molecular organic semiconductors using crystal structure prediction. Chemistry of Materials, 30 (13), 4361-4371.

Record type: Article

Abstract

Predictive computational methods have the potential to significantly accelerate the discovery of new materials with targeted properties by guiding the choice of candidate materials for synthesis. Recently, a planar pyrrole-based azaphenacene molecule (pyrido[2,3-b]pyrido[3,2:4,5]-pyrrolo[3,2-g]indole, 1) was synthesized and shown to have promising properties for charge transport, which relate to stacking of molecules in its crystal structure. Building on our methods for evaluating small molecule organic semiconductors using crystal structure prediction, we have screened a set of 27 structural isomers of 1 to assess charge mobility in their predicted crystal structures. Machine--learning techniques are used to identify structural classes across the landscapes of all molecules and we find that, despite differences in the arrangement of hydrogen bond functionality, the predicted crystal structures of the molecules studied here can be classified into a small number of packing types. We analyze the predicted property landscapes of the series of molecules and discuss several metrics that can be used to rank the molecules as promising semiconductors. The results suggest several isomers with superior predicted electron mobilities to 1 and suggest two molecules in particular that represent attractive synthetic targets.

Text
revised2 - Accepted Manuscript

e-pub ahead of print date: 18 June 2018

Identifiers

Local EPrints ID: 421884
URI: http://eprints.soton.ac.uk/id/eprint/421884
ISSN: 0897-4756
PURE UUID: 8c0ec1ec-1829-440d-a147-207ee378dd7f
ORCID for Graeme M. Day: orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Jul 2018 16:30

Contributors

Author: Jack Yang
Author: De Sandip
Author: Joshua Campbell
Author: Sean Li
Author: Michele Ceriotti
Author: Graeme M. Day