Green Energy, Optoelectronics and Semiconductors Enabled by a New Paradigm in Molecular Self-Assembly

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Conductivity and electron mobility are crucial to the efficiency and performance of materials targeted to the field of electronics. When governing these properties, geometrical relationships between molecular constituents are key. As such, an ability to control the molecular-level architecture of a material translates to control of the electronic properties of that material.This project introduces a new paradigm in self-assembly involving organometallic molecular constituents (OMCs) to create electronically active crystalline materials. The unique geometries we create between constituents are designed to optimise electron transport and provide next generation components for the electronics industry while furthering our understanding of the fundamentals of molecular electronics.The project is divided into three stages:Stage 1)Prepare Materials and Theory The small molecules at the foundation of the project are organometallic constituents featuring three key components: a) conjugated systems that act as paving stones for electrons. b) metal atoms used as a functional scaffold to position and electronically couple two or more conjugated systems into a section of pathway. c) directing groups that oversee self-assembly of the sections of pathway into a route for electron transport.After synthesis of the OMCs, carefully designed self-assembly is induced through crystallisation and provides the targeted materials featuring defined and unique molecular architectures. The student will work with LA to synthesise the OMCs using modern organic and organometallic synthetic techniques in which LA is an expert. The student will investigate directing groups and crystallisation conditions to self-assemble the OMCs and then characterise the materials with spectroscopic techniques and X-ray diffraction. The student will simultaneously work with MW to develop a computational model of the targeted materials able to predict and understand their conductive behaviour. This process will be facilitated by MW's expertise in theoretical models for electron transport.Stage 2)Relate Structure to Electronic Properties Combining experiment and theory to understand the mechanism of electron transport through these crystalline materials is a primary objective of this project. To do this, we will characterise the electronic properties of the materials prepared in stage 1 and relate those properties to structure. The student will work with AJA and her research group as part of a secondment at the UoY to experimentally determine the conductivity and mobility of the materials prepared in stage 1. The student will incorporate the crystalline materials into simple probe station devices such as resistors. The expertise of AJA and her group in developing these devices will be essential for the student to manage the high degree of technical difficulty associated with these measurements. The student will use the experimental results obtained with AJA to refine the computational model developed in stage 1, ensuring the model accurately predicts the experimentally observed electronic properties of the materials.Stage 3)Creating Devices The refined computational model will inform design of 2nd generation materials comprising architectures that are optimised for specific electronic applications. For example, we will target high electron mobility for application to FETs. The 2nd generation materials will be incorporated into devices and tested for their performance. This final stage moves the project beyond the academic arena, allowing us to confidently engage industrial collaborators and international investors. The student will design and prepare the optimised materials with LA and MW. The student will work with AJA and MB to make the first FET devices featuring this unique class of material. In doing so, the student will place their stamp on the project and the field of molecular electronics.