Post-doctoral position in simulation of layered material heterostructures


Applications are invited for a postdoctoral position in the Theory Group of the Department of Physics at the University of Warwick, working with Dr Nicholas Hine. The project involves research in the area of 2D materials, specifically applications of large-scale DFT modelling, utilising the ONETEP code, to possible device architectures based on layered material heterostructures [1-3]. We will also address uses of theoretical spectroscopy, specifically simulations of ARPES, for understanding the electronic structure of 2DM heterostructures, in close collaboration with experimental spectroscopists at Warwick (the group of Dr Neil Wilson).

The ONETEP code ( is a linear-scaling density-functional theory (DFT) package with the capability to simulate systems consisting of thousands to tens of thousands of atoms with first-principles accuracy. ONETEP has been successfully applied to layered material heterostructures, specifically to incommensurate interfaces [1-3]. The distinctive feature of ONETEP is its use of a minimal set of local orbitals or non-orthogonal generalised Wannier functions (NGWFs) adaptively optimised in situ to describe the electronic structure. This provides accuracy equivalent to leading plane-wave DFT methods and much greater efficiency for large simulations such as those encountered in interfaces between 2D materials with different structures or lattice parameters.

The present project will involve a study of heterostructures formed from multiple layered materials, such as TMDCs, graphene, hBN and black phosphorous, in various configurations. We will investigate effects on local bandstructure and the resulting effects on device properties, by means of projection of the spectral function of large model structures into the primitive cell. There will be the option to develop new code, but coding experience is not specifically required as existing software tools are sufficient for much of the proposed research.

The post is 1 year in duration and available from March 2018. This post will be based at the University of Warwick, in the Theory Group within the Department of Physics. Candidates should possess a solid background in density-functional theory and previous experience in first principles calculations on materials systems. Previous experience with calculations on 2D materials is desirable, as is experience with large-scale parallel architectures. Candidates should be capable of working within a broader research team, demonstrating excellent written and verbal communication skills, and maintaining a current knowledge of the 2D materials and theoretical spectroscopy literature. They should be willing to play active roles in weekly progress and planning meetings for the project as well as dissemination of results.

Candidates should provide a short statement of their previous research interests and suitability for the current role, and attach an example of a recent or forthcoming publication in a related research field. Enquiries should be directed to Nicholas Hine ( Closing date 7 Feb 2018.

[1] G. C. Constantinescu and N. D. M. Hine, Energy landscape and band-structure tuning in realistic MoS2/MoSe2 heterostructures, Phys. Rev. B. 91, 195416 (2015)
[2] G. C. Constantinescu, N. D. M. Hine, Multi-purpose Black-Phosphorus/hBN heterostructures, Nano Letters, 16, 2586 (2016).
[3] N. R. Wilson, P. Nguyen, K. Seyler, P. Rivera, A. J. Marsden, Z. P. L. Laker, G. C. Constantinescu, V. Kandyba, A. Barinov, N. D. M. Hine, X. Xu, D. H. Cobden, Determination of band offsets, hybridization and exciton binding in 2D semiconductor heterostructures, Science Advances 3, e1601832 (2017)