Electronic, thermal and structural properties of two-dimensional materials (Ref: MA/TAN-SF2/2026)

About the Project

Since the discovery of graphene, various two-dimensional (2D) materials have been the focus of intense research and important applications. They have potential to induce disruptive technology change in chemical, energy, electronics and quantum industries. The aim of this project is to carry out multiscale modelling of selected 2D materials, including binary systems and stacked layers of them, and databases for machine learning and computer simulations. The methodologies include density functional theory, machine learning, molecular dynamics simulations, and phase-field crystal modelling. The project focuses on electronic, thermal and mechanical properties and collaboration with experimentalists to design new correlated and defect-engineered materials for quantum devices, thermoelectrics, thermal rectification and other energy applications.

Name of primary supervisor/CDT lead:
Tapio Ala-Nissila T.Ala-Nissila@lboro.ac.uk

Entry requirements:
The candidate should have an MSc degree or equivalent in applied mathematics or theoretical physics, with good understanding on statistical and quantum physics, and at least some experience in molecular dynamics simulation methods, electronic structure calculations, and machine learning.

English language requirements:
Applicants must meet the minimum English language requirements. Further details are available on the International website (http://www.lboro.ac.uk/international/applicants/english/).

Bench fees required: No

Closing date of advert: 1st October 2026

Start date: April 2026, July 2026, October 2026, January 2027

Full-time/part-time availability: Full-time 3 years

Fee band: 2025/26 Band RA (UK £5,006, International £22,360)

How to apply:
All applications should be made online. Under programme name, select Mathematical Sciences. Please quote the advertised reference number: MA/TAN-SF2/2026 in your application. To avoid delays in processing your application, please ensure that you submit a CV and the minimum supporting documents.
The following selection criteria will be used by academic schools to help them make a decision on your application. Please note that this criteria is used for both funded and self-funded projects.
Please note, applications for this project are considered on an ongoing basis once submitted and the project may be withdrawn prior to the application deadline, if a suitable candidate is chosen for the project

Project search terms:
applied mathematics, computational physics, mathematical modelling, nanotechnology, quantum mechanics, theoretical physics, multiscale materials modelling, two-dimensional materials, machine learning, phase-field crystal model, molecular dynamics, density functional theory, heat conductivity, catalysis, quantum devices, qubits

Email Address Sci:
sci-pgr@lboro.ac.uk