PhD position in the field of 2D materials: DFT & machine-learning-driven atomistic modelling of 2D materials

PhD position in the field of 2D materials: DFT & machine-learning-driven atomistic modelling of 2D materials

About Tyndall
Tyndall National Institute is an international leader in semiconductors, photonics and deep-tech research and innovation. As a leading collaborative European research institute, Tyndall is a key actor and hosting partner in the delivery of the ‘Chips for Europe Initiative’ (EU Chips Act).

Tyndall is Ireland’s leading research and innovation organisation and it is the national focal point for excellence in deep-tech research, development and graduate training at the convergence of nanotechnology, microelectronics, photonics, electronics and AI. Tyndall is recognised as an international research leader in semiconductor, chip and digital technologies, particularly as applied to the fields of Information & Communications, Health & Life Sciences, Agritech & Food Security, Energy and Climate Mitigation, emerging fields such as quantum, and novel computing paradigms.

The Institute’s key objective is to see frontier research activities having a significant impact on economic development and societal challenges in Ireland, Europe and beyond. Central to Tyndall’s mission is delivering economic impact through research excellence in partnership with industry and academia. With an annual turnover of more than €50m, the Institute has a community of over 600 researchers, engineers, support staff, postgraduate students, interns and industry researchers-in-residence.

With significant committed Irish government support, Tyndall will grow to be 1,000 people by 2030, with approximately 750 researchers, including 250 PhD students. A new 17,000 m2 research building is under development adjacent to the Cork headquarters and there are developing plans to expand Tyndall’s existing Dublin research labs and to establish other research sites within Ireland.

Tyndall’s expansion is also supported by recent national and EU funding wins for significant (M€10’s) additional research equipment across a range of areas such as semiconductor processing, microscopy, quantum technologies, heterogeneous integration, ultra-high speed optical communications and RF through THz characterisation.

About the Team
We are seeking a highly motivated PhD candidate to join the 2D Materials And Devices Engineering (2D-MADE) Research Team within the Nanoelectronics Materials and Devices (NMD) Group at Tyndall National Institute. The 2D-MADE team is a dynamic group comprising PhD students, post-doctoral researchers, and research professionals working on cutting-edge research in 2D materials.

About the Role
This PhD position is part of a research project, funded by Research Ireland, and carried out in close collaboration with Intel and Synopsys as the project’s industry collaborators. The project aims to develop a validated, multi-scale DFT–TCAD modelling platform that accurately captures the realistic properties of large-area grown transition-metal dichalcogenides (TMDs), including grain boundaries, point defects, and interfaces.
The successful candidate will focus on atomistic modelling and machine-learning-based force-field development. The research will involve density functional theory (DFT) simulations of pristine and defective TMDs and their interfaces with metals and dielectrics, followed by the development and calibration of machine-learned interatomic potentials to enable fast and accurate simulation of complex, realistic material systems. These simulations will be tightly coupled with experimental characterisation data generated within the project to ensure physical accuracy and industrial relevance.

Working closely with experimental researchers on the project, and using experimentally generated datasets obtained within the project, the PhD candidate will incorporate realistic material parameters into atomistic simulations. In collaboration with Intel and Synopsys, this work will contribute directly to the development of a next-generation modelling platform for nanoelectronic device design, enabling accelerated development of high-performance and low-power technologies based on 2D materials.

Key Duties & Responsibilities

• Perform DFT simulations of pristine and defective 2D-TMDs, including grain boundaries, point defects, and metal/dielectric interfaces
• Develop and train machine-learned interatomic potentials with DFT-level accuracy
• Validate ML force-fields against DFT calculations and experimentally generated datasets obtained within the project
• Analyse defect-induced structure-property relationships in TMDs
• Work closely with experimental partners to incorporate realistic material parameters into simulations
• Contribute to integration of atomistic simulation outputs into higher-level TCAD models
• Partner and provide effective support to the project’s industrial and academic partners to advance the project
• Rigorously disseminate research findings through peer-reviewed publications and conference presentations
• Successfully complete the required taught modules in technical subjects related to the research project
• Engage in appropriate training and development opportunities to enhance transferable skills, career and reputation
• Participate and support in Education and Public Engagement activities, as required.
• Ensure compliance with and support of the Tyndall’s Quality Management Systems, Health and Safety standards, and other regulations.
• To carry out any additional duties that may reasonably be required within the general scope and level of the post.

Essential Criteria

• First-class honours undergraduate degree in Physics, Materials Science, Chemistry, Engineering, or a related discipline
• Strong background or demonstrated interest in computational materials science or solid-state physics
• Experience or strong motivation to work with DFT and atomistic simulations
• Ability to work as one and as part of an interdisciplinary team
• Excellent analytical, scientific writing, and communication skills

Desirable Criteria

• Master’s degree with a strong computational component
• Prior experience with DFT software (e.g. QuantumATK, VASP, Quantum ESPRESSO)
• Experience with machine learning, force-field development, or molecular dynamics
• Familiarity with defects and electronic transport in low-dimensional materials

What We Offer

• A generous tax-free scholarship stipend payment including tuition fees covered.
• 20 days per annum annual leave for full-time research students, in addition to public holidays.
• Full coverage of travel expenses to international conferences to present project outcomes.
• Training and development opportunities are also provided.
• Mardyke Sports Arena -Students – free when registered with UCC
• Free Park and Ride Service
• Also see here for more information

Terms of Employment
The annual stipend is €25,000. In addition, annual tuition fees will be paid by the Tyndall National Institute.
Contract: 4-year Full Time/Fixed Term

Informal enquiries can be made in confidence to Dr Farzan Gity and Dr Lida Ansari
The closing date for applications for this position is 2nd February 2026.

Application Instructions
Please make sure to attach an up-to-date CV/Resume AND a brief motivation letter outlining how you meet the ‘Essential Criteria’ for this role.

Postgraduate applicants whose first language is not English must provide evidence of English language proficiency as per UCC regulations (https://www.ucc.ie/en/study/comparison/english/postgraduate/). Certificates should be valid (usually less than 2 years old) and should be uploaded with their application.

Please note that Garda vetting and/or an international police clearance check may form part of the selection process.  The University, at its discretion, may undertake to make an additional appointment(s) from this competition following the conclusion of the process.  Please note that an appointment to posts advertised will be dependent on university approval, together with the terms of the employment control framework for the higher education sector. 

Tyndall National Institute does not require the assistance of recruitment agencies.  Tyndall National Institute at University College, Cork is an Equal Opportunities Employer.