The first half of the project has seen us building capacity within all three challenge areas, while battling the uncertainties the pandemic brought. Team members have been hired in all three areas with theoretical work commenced in all work packages and experimental work/collaborations undertaken in two of the three work packages.
Beyond single molecules: intermolecular interference effects.
We have developed procedures to study the effects of intermolecular interactions on charge transport through molecules and monolayers. These have been employed to investigate the impact of intermolecular interactions on molecules where the electron transport is dominated by destructive quantum interference, this project is near completion and is expected to be submitted for publication in 2023.
Together with experimental collaborators, we are investigating rectification observed to be much more significant in monolayers and one would expect from the properties of the single molecules. We have reproduced these trends in our calculations, and are currently working to understand the underlying chemical causes of this behaviour.
Beyond classical electronics: Quantum gates
On the theoretical side, we have conducted initial investigations into how chemical structure controls the phase of the transmitted wave function, but have not been able to establish clear chemical trends at this time. We have identified single molecule inductance experiments as a promising technique to provide experimental feedback for the key questions in this work package. We have started work to establish single-molecule inductance measurement capabilities and expect to conduct an initial experiments in 2023.
Beyond electron transport: Controlling vibrational energy redistribution
This work package has required the most extensive code development work in the project, and we have developed code to calculate heat transport through single molecules bound in conducting junctions, as well as code to model vibrational energy redistribution in molecules. These two methods are now being employed employed to explore relevant applications. In the case of heat transport, we are investigating candidate systems for molecular thermal insulators and thermoelectric materials. Our code to describe intramolecular vibrational energy redistribution is currently being compared with results from molecular dynamics calculations, and in 2023 will be tested against experiments.
We have a number of draft manuscripts in preparation from work packages 1 and 3 and expect these to be submitted in 2023. Initial results from all three work packages have been presented by team members at a number of international conferences.
