[School of Natural Sciences PhD Scholarships] Multiscale modellling of quantum materials and moiré superlattices

About the project

About the Project This project is focused on predicting electronic and optical properties of twistronic heterostructures of two-dimensional (2D) materials. 2D materials are atomically thin crystals. When combined into heterostructures, they mutually influence each other, creating new electronic and optical effects (not present in individual compounds) dominated by quantum physics -- not only in cryogenic conditions but even at the room temperature. Those quantum effects originate from long-period moiré superstructures produced when the two 2D crystals have similar Bravais lattices with incommensurate lattice constants, or when two identical 2D lattices are rotated with respect to each other. Such periodic superstructures (known as moiré superlattices) generate Bragg scattering of electrons, plasmons, excitons, and phonons in the heterostructures, leading to the restructuring of their spectra at the fine energy scale. The project will address the development of models for spectral reconstruction in heterostructures of 2D materials involving graphene, hexagonal boron nitride, transition metal dichalcogenides, and transition metal trihalides. The objectives will include: • to achieve detailed understanding of quantum properties of minibands generated by moiré superlattices, searching for materials combinations and alignment conditions that could give rise to the flat bands for electrons/holes near the Fermi level and to assess the prospects for the formation of strongly corelated phases of electrons; • to search for localised excitations in those heterostructures, such as small-size polarons, and their manifestations in the experiments. • to model optical properties of 2D materials, including THz range excitations related to plasmonic modes in the doped materials and excitonic complexes in undoped type-II semiconductor heterostructures. The student will learn methods of theoretical condensed matter and solid state physics (Green functions techniques for both the band structure analysis and studies of electron-electron correlations, symmetry analysis based on group theory, continuous mechanics and lattice models, as well as elements of density functional theory (DFT) computations). We will account for lattice reconstruction of long-period twistronic structures caused by the interlayer adhesion of various van der Waals compounds (such as twisted homobilayers and nearly-lattice-matched hetero-bilayers, trilayers, or even tetralayers). In parallel, based on the symmetry properties of materials, we shall formulate relevant multiscale models for theoretical description of the mutual influence of on-layer electronic bands across the reconstructed interfaces using hybrid k∙p theory – tight-binding model (HkpTB) Hamiltonians, parametrised by DFT computations (supported by the high-performance computing cluster at National Graphene Institute). Then, we shall combine the HkpTB Hamiltonians with the resulting lattice-reconstructed structures to model electronic and optical properties of composites superlattices. We expect a substantial academic impact to be generated by this project, across the fast-growing 2D materials community. This impact will be achieved via open-access publications, conference presentations, and by using the predictions of the newly-developed theory for establishing new direct collaborations with experimental groups across the UK and around the world. This project is expected to start in September 2027. Before you apply: We strongly recommend that you contact the supervisors for this project before you apply. How to apply: To be considered for this project you must complete a formal application through our online application portal. If you already have an applicant account this link will directly open an application for PhD School of Natural Sciences Scholarships . If you don’t already have an applicant account, please follow the instructions here . When applying, please specify the full title and supervisor/s of the project, details of your previous study, and names and contact details of two referees. You must also upload a Supporting Statement describing your motivation to apply to the project, your CV and transcripts of awarded and in-progress university qualifications . Please note late or incomplete applications will not be considered. Equality, diversity and inclusion are fundamental to the success of The University of Manchester and central to all our activities. A diverse research community strengthens creativity, productivity and quality, while increasing the societal and economic impact of our work. We welcome applicants from all career paths, backgrounds and sections of the community, regardless of age, disability, ethnicity, gender, gender expression, sexual orientation or transgender status. We welcome applications from candidates returning to study after a career break or experience in other roles. Flexible study arrangements may be available, including part-time study at 50%, 60% or 80%, subject to the requirements of the project and funder. Eligibility : The standard academic entry requirement for this PhD is an upper second-class (2:1) honours degree (or international equivalent) in Theoretical Physics, Computational Physics; Physics with Mathematics or Mathematical Physics OR any upper-second class (2:1) honours degree and a Master’s degree at merit (or international equivalent) in Theoretical Physics, Computational Physics; Physics with Mathematics or Mathematical Physics. This project will remain open until filled. If your application is submitted by 1 st November 2026, you can expect a decision by 18 th December 2026. If your application is submitted by 15 th January 2027, you can expect a decision by 30 th March 2027. Self or externally funded students can also be considered for this project. FSESoNS

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