School of Physics and Astronomy

Mechanistic models for phosphorescent organic crystals

Research Group:Centre for Condensed Matter and Materials Physics

Number of Students:1

Full-time Project: yes

Funding:

Queen Mary University of London

Project Description:

This is a funded joint poject between the Schools of Physics of Astronomy (SPA) and Biological and Chemical Sciences (SBCS) at QMUL with the primary supervisor Dr Rachel Crespo Otero (SBCS). Students should apply using the SBCS process, and not via School of Physics and Astronomy.

The development of this proposal aims at understanding the mechanisms underlying the emissive response of phosphorescent materials using a combination of computational modelling and time-resolved experimental techniques. In this PhD project, the student will explore a series of organic crystals displaying highly phosphorescence emissive response and investigate the photochemical mechanisms. An in-depth research of the crystal structures will inform about crystallisation patterns, size and shape of cavities and intermolecular interactions and correlate them with the photochemical mechanisms. Several mechanisms will be explored with a particular focus on the role of triplet states and electron transfer. Based on these results, structure property-relationships with implications for material design will be proposed. Because of the lack of computational methods to investigate excited state processes in molecular aggregates, this project will have a strong method development component aiming at creating new software, which will be used for the study of the model crystals. The proposed excited state mechanisms will be probed using time-resolved experiments. Based on our results, we will propose new design guidelines to minimise the deactivation through undesirable mechanisms and maximise phosphorescence in the solid-state.

This project  involves collaborations with the Molecular Science Software Institute (https://molssi.org) and Nicolaus Copernicus University in Torun, Poland.

Requirements:

Strong in programming (Python, C++, Fortran, in that order), with a good background in mathematics and theory, and with a keen interest to engage with a  challenging project.

SPA Academics: Alston Misquitta