Advanced Functional Dyes for Applications in High-Technology Devices

Background
Dyes have many practical applications in a wide variety of contexts. Examples of their use range from providing simple, stable colours on paper and textiles, to providing switchable colours in more advanced technology applications, such as those found in flat-panel displays. The annual global dye market is in the multi-$billions, and there is a continuing demand from industry for new dyes that are designed to meet the stringent requirements of increasingly more advanced applications as high-technology devices evolve. From a research perspective, this continuing demand for new dyes requires the development of better molecular design strategies that are firmly based on an improved understanding of the fundamental chemistry that defines the properties of such dyes.
We have recently been developing a new strategy for designing dyes for advanced materials applications by using a combination of experimental studies and computational modelling [1-5], and which is based on understanding the way in which subtle variations in molecular structure can affect and enhance the properties of dyes. We have already been using this new strategy to identify novel target dye molecules before synthesis is attempted, contrasting the more traditional approach in which design has often been led by synthesis, followed by repeated cycles of testing, synthesis, re-testing, etc.
Project
The aim of this project will be to explore our new design strategy through experimental and computational studies of families of new dyes that we have recently synthesised, including anthraquinones (examples shown right) and other classes of dyes.
One important high-technology application is the use of dyes as guests in liquid crystal hosts, which can provide materials for energy-efficient, relatively simple display devices that can operate with or without a back-light and can generate colour images directly from the dyes without the need for colour filters or polarisers. Our new design strategy is now producing new dyes with significantly improved properties for such applications, and the aim of this project will be to study the underlying chemistry to improve our fundamental understanding of the relationship between structure and properties. The development of such an understanding may lead to an expansion into areas beyond display devices.
The project will involve studies of a range of designer dyes in liquid crystals and regular solvents by a range of methods. Experimental techniques may include UV-visible absorption and emission, IR, Raman, and NMR spectroscopy, time-resolved studies of excited-states, cyclic voltammetry, spectroelectrochemistry, along with materials characterisation techniques such as microscopy, X-ray diffraction, DSC, etc., and studies of devices. Computational techniques, such as DFT and MD simulations, will be used to model the dye molecules and their dynamic behaviour.
Related publications
[1] M T Sims, L C Abbott, S J Cowling, J W Goodby and J N Moore, Chem. Eur. J. 21, 10123-10130 (2015)
[2] M T Sims, L C Abbott, S J Cowling, J W Goodby and J N Moore, J. Phys. Chem. C 120, 11151-11162 (2016)
[3] M T Sims, L C Abbott, S J Cowling, J W Goodby and J N Moore, Phys. Chem. Chem. Phys. 18, 20651-20663 (2016)
[4] M T Sims, L C Abbott, S J Cowling, J W Goodby and J N Moore, Phys. Chem. Chem. Phys. 19, 813-827 (2017)
[5] MT Sims, RJ Mandle, JW Goodby, JN Moore, Liquid Crystals 44, 2029 (2017)

All research students follow our innovative Doctoral Training in Chemistry (iDTC): cohort-based training to support the development of scientific, transferable and employability skills. All research students take the core training package which provides both a grounding in the skills required for their research, and transferable skills to enhance employability opportunities following graduation.

Training on this project will include a range of spectroscopic and computational techniques, focusing on physical chemistry and also including liquid crystal microscopy, X-ray diffraction, devices and applications. The student will have strong interactions with both Physical and Materials Chemistry groups in the Department, and close support from an experienced Experimental Officer. The student will be able to attend and present their results to at least one annual British Liquid Crystal Society Conference.

The Department of Chemistry holds an Athena SWAN Gold Award and is committed to supporting equality and diversity for all staff and students. The Department strives to provide a working environment which allows all staff and students to contribute fully, to flourish, and to excel: https://www.york.ac.uk/chemistry/ed/. This PhD project is available to study full-time or part-time (50%).

This PhD will formally start on 1 October 2019. Induction activities will start on 30 September.