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Details of Grant 

EPSRC Reference: EP/P01139X/1
Title: Electronic structure of 2D van der Waals heterostructures
Principal Investigator: Wilson, Professor NR
Other Investigators:
Hine, Professor NDM
Researcher Co-Investigators:
Project Partners:
Diamond Light Source University of Cambridge University of Washington
Department: Physics
Organisation: University of Warwick
Scheme: Standard Research
Starts: 01 March 2017 Ends: 31 October 2019 Value (£): 230,687
EPSRC Research Topic Classifications:
Materials Characterisation Materials Synthesis & Growth
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Panel DatePanel NameOutcome
25 Oct 2016 EPSRC Physical Sciences - October 2016 Announced
Summary on Grant Application Form
The UK leads in the fundamental science of 2D materials, with world class expertise in both experimental and theoretical research. In the decade since the 'discovery' of graphene, the field has expanded in many directions: there is an ever-growing library of materials which can be made atomically-thin, including graphene, hexagonal boron nitride, transition metal dichalcogenides, black phosphorus, and many more; and the diversity of electronic applications of major technological importance has grown to encompass areas such as sensors, low-power electronics, high speed electronics and optoelectronics, all harnessing different aspects of their many unique properties.

Real devices harnessing these unique properties inevitably involve interfaces between different layered materials: indeed in many cases it is the interface which is itself the device. Layered materials can be combined in innumerable ways, much like stacking and shuffling playing cards. The same structure that makes it possible to obtain a monolayer form means that one layer only interacts with another via the rather weak van der Waals interaction. Different layers, particularly of lattice-mismatched materials, are therefore not constrained to specific alignments and a large and complex phase space of possible combinations is readily imaginable.

The electronic structure of the individual layers is important, but it is also imperative to understand how these change due to the (weak but significant) interlayer interactions and due to the electric fields that are applied in electronic and optoelectronic devices. Device engineering requires fundamental and quantitative understanding of these effects which are drastically different in 2D material devices compared to their 3D counterparts. This project will synergistically combine two state of the art tools that promise to revolutionise our ability to measure, model and ultimately design 2D material interfaces tailored to applications.

On the experimental side, Neil Wilson's expertise in angle resolved photoemission spectroscopy with (sub)micrometre spatial resolution (micro-ARPES) will provide a direct measurement tool for electronic structure, combining high spatial, angular and energetic resolution. Its results can, however, be challenging to interpret, and theoretical modelling is therefore vital. Density Functional Theory (DFT) is a well-established tool which balances accuracy and computational cost for materials modelling. While the computational effort of traditional approaches to DFT scales cubically with system size, precluding application to the very large atomistic models required to simulate a low-strain 2D material interface, in recent years the UK has pioneered the development of linear-scaling approaches to DFT. Here we will use the linear-scaling code ONETEP, which has been co-developed by Nick Hine.

We thus combine world-leading expertise in micro-ARPES, harnessing timely availability of novel synchrotron capabilities, with the state-of-the-art simulation tools which capitalise on EPSRCs investment in infrastructure for high-performance computing. We will apply these tools to study the electronic structure of 2D materials and how these change in heterostructures and operating electronic devices, and use the electronic structure to predict device performance. Having previously collaborated on proof-of-principle projects in this field, we have an excellent opportunity to make a significant impact on this expanding field. The devices that can be made from these materials and their interfaces promise, in the long term, to revolutionise many areas of technology. First, though, we must develop the ability to accurately measure and simulate their unique electronic structure. Combining our expertise, this proposal represents a timely and unique opportunity to do just that, and continue to advance the UK's leading role in this field on the international stage.

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Organisation Website: http://www.warwick.ac.uk