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Details of Grant 

EPSRC Reference: EP/R029385/1
Title: Towards the Computational Design of Highly Emissive Organic-Single Crystals
Principal Investigator: Crespo-Otero, Dr R
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Department: Sch of Biological and Chemical Sciences
Organisation: Queen Mary University of London
Scheme: New Investigator Award
Starts: 01 August 2018 Ends: 01 January 2021 Value (£): 202,873
EPSRC Research Topic Classifications:
Materials Characterisation Materials Synthesis & Growth
Physical Organic Chemistry
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Panel History:
Panel DatePanel NameOutcome
24 Jan 2018 EPSRC Physical Sciences - January 2018 Announced
Summary on Grant Application Form

Light emitting materials find applications in display technologies, optical communication, data storage, biological sensing and solid-state lasing. Organic conjugate molecular systems represent versatile blocks for the development of cheap and flexible functional materials. In particular, their single crystals (OSCs) can exhibit favourable properties with respect to their amorphous counterparts such as better thermal and photochemical stabilities, large refractive indexes, highly polarised emission, and enhanced charge-carrier mobility. However, their emissive properties are severely affected by nonradiative mechanisms facilitating a fast conversion to the ground state. These mechanisms include aggregation-induced quenching, intersystem crossing and internal conversion. New strategies for the design of highly emissive OSCs should provide routes to minimise deactivation through these pathways.

The development of fluorophores with an enhanced emissive response in the solid state has become a very active area of research. Fluorophores displaying excited state intramolecular proton transfer have shown promising properties as solid-state lasers (ESIPT-OCSs). But in order to achieve a rational design of these materials, a fundamental understanding of the underlying phenomena at the molecular and crystal levels is required. Computational modelling can aid materials design proposing candidate structures with tailored properties.

Predictive models for emissive materials should include the effect of nonadiabatic and excitonic effects. Despite their potential applications, there is a lack of general computational tools to study phenomena at the interface between molecular photochemistry and material sciences. The primary goal of this research programme is to develop computational chemistry strategies towards the design of efficient emissive OCSs. We will achieve this by developing a systematic investigation of nonradiative mechanisms in model ESIPT-OCSs materials and producing new software for the exploration of excited states and nonadiabatic phenomena in the crystal environment considering electrostatic embedding techniques. The codes will be made freely available to the community through open access repositories.

Mechanisms for aggregation induced phenomena in the solid-state will be investigated with a focus on establishing structural features enhancing the emissive response. The role of intramolecular (substituents, geometry) and intermolecular (weak interactions and crystal packing) factors affecting the nonradiative deactivation pathways will be considered. Based on this new knowledge and assisted by the computational tools, candidates for highly emissive materials will be proposed and tested by our experimental collaborators, providing feedback to examine our predictions. In the longer term, all these strategies will open up new possibilities in the design of OCSs materials with tailored properties.

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