HeLix - atomic-scale modelling of advanced helium lithography by exploration of surface dynamics

The ability to produce increasingly smaller patterns on materials is central to modern technology, from computer chips to quantum devices. One of the most promising methods is metastable helium-beam lithography, which can create features only a few nanometres across. However, the precise way metastable (noble gas) atoms interact with surfaces is still not well understood, which restricts how accurately patterns can be made.

This PhD project will utilise computer simulations to investigate the interactions between metastable particles and a material surface at the atomic level. By modelling how energy is transferred, how atoms move, and how surfaces respond, the project will help explain the fundamental processes that define lithographic resolution.

Working in close collaboration with an industrial partner, the researcher will combine theoretical and computational techniques to generate data that can guide experimental design and improve next-generation nanofabrication methods. Alongside the applied aspects, the project will investigate broader scientific questions about surface dynamics, diffusion, and self-assembly, deepening our understanding of how materials behave at the nanoscale.

The successful candidate will join a supportive, interdisciplinary environment, gaining expertise in computational materials science, surface chemistry, and industrial research collaboration, while contributing to the development of technologies that shape the future of advanced manufacturing.

We are seeking a highly motivated PhD candidate with a strong interest in computational chemistry, materials modelling, and surface science to join the HeLix project on atomic-scale modelling of helium–surface interactions for advanced lithography applications.

You will need to meet the minimum entry requirements for our PhD programme: applicants are expected to hold a first or upper second-class (2:1) UK degree in a relevant discipline (or equivalent overseas qualification), or a lower-second (2:2) UK degree plus a good UK Master’s degree (normally distinction, or equivalent overseas qualification).

Essential background and skills

The ideal candidate will have a solid academic background in one or more of the following areas:

• Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline
• Quantum chemistry, solid-state physics, or atomistic modelling at undergraduate or Master’s level
• Strong foundations in physical chemistry, condensed matter, or surface/interface science

You should be comfortable with quantitative problem-solving and have a strong aptitude for learning advanced computational methods.

Desirable experience

While not essential, the following experience would be advantageous:

• Familiarity with density functional theory (DFT) or molecular dynamics (MD), including coursework, projects, or research experience
• Experience using or learning electronic structure or atomistic simulation software (e.g. CASTEP, VASP, Quantum ESPRESSO, CP2K, LAMMPS)
• Basic programming or scripting skills (e.g. Python, Bash) for data analysis or workflow automation
• Interest in surface science, nanomaterials, lithography, or materials processing
• Exposure to high-performance computing (HPC) environments

Personal attributes

We are looking for a candidate who:

• Is intellectually curious and motivated by fundamental scientific questions
• Can work independently while contributing effectively to a collaborative, interdisciplinary team
• Has strong analytical thinking and problem-solving skills
• Is willing to engage with both academic and industrial partners and able to communicate scientific concepts across fields (from Chemistry to Physics and viceversa)
• Communicates clearly in written and spoken English and is keen to disseminate research through publications and presentations

Training and development

The successful candidate will receive comprehensive training in first-principles modelling, ab initio molecular dynamics, and surface science, alongside transferable skills in scientific programming, data analysis, and research communication. The project offers close interaction with industrial collaborators, providing valuable exposure to applied research and industrial R&D environments.

This studentship is well suited to candidates aiming for a future career in academic research, industrial R&D, or advanced materials and nanotechnology sectors.

Open to any UK or international candidates. Up to 30% of our UKRI funded studentships can be awarded to candidates paying international rate fees. Find out more about eligibility.