Linking Morphology to Physical Properties for Organic Electronics

Context The work is situated at the intersection of organic electronics, computational chemistry, and materials science. The project builds on the success of my Fellowship, which focused on the design, synthesis, and testing of self-assembled organic thin films for flexible electronic devices for real-world applications such as wearable electronics and smart textiles. We are using the predictions from our computational models to build and test materials to be used in wearable electronics such as for responsive monitoring and healthcare. These organic materials will replace traditionally used and problematic metal-based devices. The Challenge Material Complexity and Performance: Predicting and controlling the properties of organic electronic materials remains challenging due to the complexity of molecular aggregation and solubility. Current models are limited in scope and accuracy. Due to the complexity, if we can develop a model to explore molecular aggregation and solubility, we will reduce time and resources in researching the best materials. Scalability: Developing flexible materials that maintain performance under mechanical stress and environmental conditions is essential for real-world applications. Scaling up from lab prototypes to real-world application. Application-Specific Design: Creating materials that respond to environmental stimuli (e.g., light, temperature) and integrating them into clothing and devices presents both technical and commercial challenges. Each application will have very specific requirements. Aims and Objectives Expand Chemical Space and Property Prediction of QSPR models: We will increase the diversity of molecules tested within predictive models, which will improve the accuracy and robustness of solubility and performance predictions. This will be done by synthesising and testing new molecules. We will continue to develop QSPR models for predicting conductivity, flexibility, and other desirable properties. Develop and Integrate Flexible Electronics: We will develop scalable manufacturing methods and testing for our flexible materials. We will work with collaborators and industry to test real-world performance in wearable electronics and smart fabrics. Application-Specific Optimisation: We will create UV- and thermochromic materials for use in sensors and clothing. We will investigate multi-stimuli responsive materials for health monitoring and environmental sensing. Potential Applications and Benefits Wearable Technology for Healthcare: We will develop flexible, responsive materials for smart clothing (e.g., UV protection for children, temperature regulation for dementia patients) working with our collaborators. We aim to make real-time sensors embedded in textiles for health monitoring and responsive care. The low cost in the synthesis and preparation of our organic materials compared to traditional metal-based versions makes them more accessible to more people. Food Packaging: We will investigate colour-changing materials that indicate food spoilage based on environmental changes. This will be a new area for us, but a way to expand the research direction and functionality of our materials. Commercialisation: There is a potential for patents, licensing, and industrial partnerships, supported by existing and new collaborations with Scottish Universities, NHS Scotland and industry partners. We currently have some of the materials and films patented and will expand these if needed. This depends on the direction and types of devices being tested. Scientific Impact: All our QSPR work is open-source predictive models that enable broader material discovery and cross-disciplinary research in organic electronics and computational chemistry. We envision our models being made even more reliable and predictive from the interaction of the scientific communities. By doing this we broaden the chemical space further and increase the different properties that we can predict.