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Title Description Status Research Student Supervisor
2D Material Heterostructures and novel Twistronic Devices This project explores the exciting and novel physics of multilayer structures built from 2D materials. 2DMs can undergo dramatic changes in their fundamental physical properties when they are combined into heterostructures, particularly if their lattices are misaligned: an example is how graphene becomes superconducting when the alignment of two layers is “twisted” by specific angles of a few degrees. This new field of “twistronics” explores how properties of 2D materials can be tailored for specific applications by stacking them together. We will harness unique capabilities of Linear-Scaling DFT to design 2DM heterostructures “ab initio” for future application in electronic devices that combining high performance and ultra-low power usage. There will be opportunities to use Machine Learning tools to accelerate these simulations, and to develop theoretical spectroscopy methods that enable prediction and interpretation of state-of-the-art experimental results. Now Filled Anas Siddiqui (Cohort 3) Nicholas Hine, Neil Wilson
Accelerating Theoretical Spectroscopy through Machine-learning Theoretical approaches to predicting and interpreting advanced spectroscopy techniques for investigating energy and charge transfer processes at the nanoscale will be modelled and accelerated with machine-learning tools. In Progress Carlo Maino (Cohort 1) Nicholas Hine
Nanoscale material discovery for thermoelectric energy harvesting and cooling This project aims to exploit electronic and vibrational properties of nanoscale materials that are 1000 times smaller than diameter of a human hair to discover new materials for energy harvesting and cooling in consumer electronics such as mobile phones and laptops. The ultimate goal of the research is to understand quantum and phonon transport through molecular structures for thermoelectricity and thermal management. The candidate will receive a broad training on computational materials modelling and gain experience with cutting edge quantum transport simulation methods, conduct a vibrant research with publication potential and would have an opportunity to conduct collaborative projects with internationally leading experimental groups in Europe and beyond. For more information contact Dr. H Sadeghi ( or visit In Progress James M. Targett (Cohort 2) Hatef Sadeghi
Simulating Surface Spectroscopy of Single Atom Magnets and Catalysts Functional materials for catalysis and magnetooptical applications often contain precious materials, the scarcity of which is a strong motivation for maximizing the efficiency of their use. Single atoms can act as catalysts (Single atom catalysts, SACs) or single atom magnets (SAMs) when stabilized on well-defined substrates. SAC/SAM materials are often studied with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy, but the rich structure and overlapping features make these spectra hard to disentangle. This project will develop new simulation methodology to predict such complex spectroscopic signatures and, in collaboration with experimental partners, novel SAM and SAC materials will be characterized. Now Filled Dylan Morgan (Cohort 3) Reinhard Maurer, Julie Staunton