PhD Studentship - Understanding and controlling organic solid-state switches by combining high temp

United Kingdom
Feb 06, 2018
Jun 30, 2018
Organization Type
University and College
Full Time
PhD Supervisor: Prof. Simon Coles, Co-supervisor: Dr Graham Tizzard

The National Crystallography Service (NCS) is a UK National Research Facility, funded by EPSRC to provide the chemistry community with facilities to deal with problems that cannot be addressed in a standard crystallography laboratory. The NCS is hosted in Chemistry at Southampton and is one of the most powerful and productive facilities of its type in the world. As such, it provides a unique and high quality PhD training environment. At the recent renewal of the NCS the ability to perform pilot experiments in advanced crystallographic techniques was introduced with the view of embedding these approaches in the general chemistry community. 

High pressure crystallography is one of these techniques and forms the basis of the proposed research. This technique has had significant impact in the last 15 years on materials science, properties of molecular systems, planetary science and mineralogy. At the same time, Physical Organic Chemistry, i.e. understanding organic materials properties and being able to manipulate them, has been on the rise. In this field organic electronics are generating interest due to the demand for using sustainable materials (going beyond silicon-based devices) and compatibility with biological media. However, their performance and manipulation is somewhat lacking and must be addressed if these demands are to be t.  

Our work on aliphatic amino acids e.g. Coles et al, Crystal Growth and Design (2018) DOI: 10.1021/acs.cgd.7b01175, shows promise with molecular organic crystals that can switch without being destroyed when cycled over a temperature regime. Variable temperature as a stimulus has been reasonably well explored, but pressure has not – although preliminary work in our laboratory indicates similar behaviour. Full phase diagrams, necessary for complete understanding for control, are based on the Pressure-Temperature (P-T) relationship and in a systemic study across this compound family, this research will generate the first phase diagrams and deliver a level of understanding well beyond what is presently achievable. 

Working through the NCS, the approach devised will be translated to other organic materials/devices projects in collaboration with external users at other UK universities. These are around the topics of “Pressure switches in organic heterocycles” and “Understanding and control of organic photovoltaics”. 

The first main goal of this research is to develop the methodology to generate P-T phase diagrams – this has not been done before for organic electronic materials. The second part of the research programme will then focus on exploring how to use these phase diagrams. This will take a computationally driven approach by performing quantum mechanical calculations based on the experimental crystal structures in key areas of the phase diagram. The goal is to understand the P-T relationship in terms of Gibbs Free Energy and therefore to probe the energetics of these phase-changes. Of key interest will be the ability to deconvolute the energy involved in a transition and understand the role/influence of dispersive energy (as opposed to polarisation or coulombic) and the energetic ‘routes’ taken by these solid-state transformations.

The project is funded for 3 years and welcomes applicants from the UK and EU who have or expect to obtain at least an upper second class degree in Chemistry or allied subjects. Funding will cover fees and a stipend at current research council rates (2017/18 and subject to increase in 2018/19) of £ 14,553 per annum. 

Due to funding restrictions this position is only open to UK/EU applicants

Applications for a PhD in Chemistry should be submitted online at

Please ensure you select the academic session 2018-2019 in the academic year field and click on the Research radio button.  Enter Chemistry in the search text field.

Please place Simon Coles in the field for proposed supervisor/project

General enquiries should be made to Simon Coles at  Any queries on the application process should be made to

Applications will be considered in the order that they are received, and the position will be considered filled when a suitable candidate has been identified

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