PhD Studentship in Computational Quantum Materials Research

This fully funded 4-year PhD position at University College Dublin’s School of Physics focuses on computational quantum materials research. Led by Assistant Professor Nuala Caffrey, the project investigates how ferroelectric polarization can dynamically control 2D metal-organic frameworks (2D-MOFs) at interfaces, enabling voltage-controlled quantum functionality. The successful candidate will integrate first-principles electronic structure calculations, atomistic modelling, high-performance computing, and machine-learning-assisted materials design. The work aligns with the broader *Quantum Lego* initiative, aiming to stack 2D materials into heterostructures with tailored electronic and magnetic properties for future electronic and spintronic technologies. The position offers access to collaborative research environments, including the Quantum and Condensed Matter Theory group and the UCD Center for Quantum Engineering, Science, and Technology (C-QuEST).

• Conduct first-principles electronic structure calculations to model 2D-MOF interfaces under ferroelectric polarization.
• Develop and apply atomistic simulation models to study molecule-surface anchoring and dynamic switching of 2D-MOF networks.
• Integrate machine-learning techniques to accelerate materials discovery and design of tunable quantum materials.
• Perform high-performance computing simulations to explore electronic and spin properties of heterostructures.
• Collaborate with experimental groups to validate theoretical predictions and contribute to the broader *Quantum Lego* project.
• Present research findings at international conferences and publish results in peer-reviewed journals.
• Participate in collaborative research environments, including the Quantum and Condensed Matter Theory group and C-QuEST.
• Utilize travel support and equipment budget to advance research objectives.