2D material van der Waals (vdW) Heterostructures for the Next Generation of Energy Efficient Devices

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This research done in this project will be centred on the vdW stacking of layered 2D materials which possess physical properties that make them desirable for electronic and optical applications. One objective will be to investigate vdW stacked 2D materials that exhibit ferromagnetism to a single layer level. The possibility of using 2D materials in this way is being sought as a solution to create much smaller electronic devices than is currently possible with a greater amount of information storage, as the alignement of the electronic spin can be used to store data. Another aspect of the project will be focusing on layering 2D materials which show high thermal conductivity but can act as an electrical insulator, an alternative to graphene which is an excellent thermal conductor but has the downfall of having no electronic band gap. These materials could be could be important in the design of electronic and optoelectronic devices of the future.Computational electronic structure methods will form the basis of this research and be used to simulate the layering of such materials in order to study the theoretical chemical and physical properties. In particular, molecular dynamics and the understanding of electron-phonon interactions will be used to model the thermal conductivity in layered stacks, and density functional theory techniques will be used to perform non collinear magnetism calculations in the ferromagnetic compounds. The proposed layered heterostructures will then be synthesised and characterised experimentally, to examine and understand their properties further.The project is in collaboration with Prof. Novoselov's group at the University of Manchester, where the experimental parts of the project are to be carried out, utilising the laboratories in the National Graphene Institute.