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, 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 the 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 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
Access to Mardyke Sports Arena – Students free when registered with UCC
Free park and ride service
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.
Equal Opportunities Employer
Tyndall National Institute at University College, Cork is an Equal Opportunities Employer.
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