Design and simulation of organic radicals for OLEDs and quantum computing

Project ID: 2228cd1362 (You will need this ID for your application)

UCL Lead department: Chemistry

Lead Supervisor: Tim Hele

Project Summary:

The Research Conundrum

Organic molecules with unpaired electrons, known as radicals, have recently been shown to make highly efficient organic light-emitting diodes (OLEDs) and their spin properties make them promising candidates for molecular quantum computing. However, their impressive properties are difficult to simulate due to their open-shell electronic structure which can lead to the spin-contamination problem. In addition, many organic radicals are unstable or non-emissive and there is a need for more and clearer design rules for useful organic radicals, especially for quantum computing applications.

The Research Team and Research Project

The successful candidate will research with Dr Tim Hele and his group to design, predict and simulate efficient and stable organic radicals for OLEDs and quantum computing applications. Particular emphasis will be on theory and computation which allows the formulation of practical and widely-applicable design rules. There is scope for both theoretical and computational research by the PhD student as well as extensive collaboration opportunities with Sebastian Gorgon at the Cavendish Laboratory, University of Cambridge and Dr Emrys Evans at the University of Swansea. In addition, there are opportunities to use AI and machine learning, particularly to optimise the simulation of radical electronic structure and search chemical space for suitable molecules.

Who we are looking for

This project suits a talented and ambitious student with an interest in theoretical and computational chemistry, and preferably someone who has previous research experience in this area. Some knowledge or experience of electronic structure theory is desirable but not essential. The Hele group is well-resourced and there are many opportunities for conference travel and experimental collaborations. For examples of our research in this area see Nature 563, (2018) 536–540, Nature Materials 19, 1224-1229 (2020) and Nature Communications 13 2744 (2022).