We seek to appoint a Research Fellow, funded for 3 years, in the Theory Group of the Department of Physics at the University of Warwick, working with Dr Nicholas Hine, as part of a collaborative project funded by the UK's Engineering and Physical Sciences Research Council (EPSRC). The project involves research in the area of electronic structure calculations of semiconducting 2D materials, specifically twisted multi-layer structures and heterostructures. The properties of these novel structures will be investigated by a combination of techniques including Density Functional Theory, linear-scaling DFT, GW and BSE.

The research will involve an exciting combination of techniques: we will use DFT and Linear-Scaling DFT, which enables prediction of the outputs of spectroscopy techniques such as ARPES, even for the very large systems necessary to model twisted heterostructures. We will further use many-body theory based models to understand optical spectroscopy and provide quantitative accuracy for photoelectron spectroscopy. In collaboration with experimental and theoretical partners, we will seek to both predict and explain novel quantum behavior in the emerging field of ‘twistronics’, which has emerged as a major focus of research following the prediction and observation of phenomena such as superconductivity in twisted bilayer graphene. A wide range of candidate 2D materials are of interest in the current project including Transition Metal Dichalcogenides (TMDCs) and Post Transition Metal Chalcogenides (PTMCs).

Applicants should have experience of ab initio modelling with DFT and experience of running simulations on HPC; prior experience with 2D Materials will be beneficial but not essential, as are demonstrable coding skills in Python or Fortran. Scripting, design of model structures, and processing of results will be key to the project and will likely build upon Python/ASE-based tools for modelling 2D materials developed within the group. Opportunities exist to contribute to the codebase of the ONETEP LS-DFT code. Applicants should be excellent communicators capable of working effectively both independently and as part of a research team, and should possess excellent planning and time management skills to ensure research objectives are achieved effectively. Please see here for further information and the application form:

https://atsv7.wcn.co.uk/search_engine/jobs.cgi?owner=5062452&ownertype=fair&jcode=1872658&vt_template=1457&adminview=1

The start date will be from 1 January 2021 onwards. If you have not yet been awarded your PhD but are near submission or have recently submitted your PhD, any offers of employment will be made as Research Assistant on level 5 of the University grade structure (£30,046). Upon successful award of your PhD and evidence of this fact, you will be promoted to Research Fellow on the first point of level 6 of the University grade structure (£30,942 pa). Applicants with prior experience as a PDRA will begin on a correspondingly higher level of the grade structure.

Please direct all informal inquiries to Dr Nicholas Hine ([email protected]).

Examples of recent collaborative work involving theory by the Hine group in this area include:

Visualizing electrostatic gating effects in two‐dimensional heterostructures
Nature 572, 220 (2019). [ONLINE JOURNAL] [arXiv]

Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures
Science Advances 3, e1601832 (2017). [ONLINE JOURNAL] [arXiv]

Ghost anti-crossings caused by interlayer umklapp hybridization of bands in 2D heterostructures
Under Review (2020) [arXiv]

A recent review of progress with the ONETEP LS-DFT code can be found here:

The ONETEP linear-scaling density functional theory program
J. Chem. Phys. 152, 174111 (2020). [ONLINE JOURNAL]