We are inviting applications for a PhD position at the Luxembourg Institute of Science and Technology (LIST) and the University of Luxembourg. The successful candidate will be part of the Ferroics Materials for Transducers group, developing theoretical and simulation-based research under the supervision of Jorge Íñiguez.

We will investigate strategies to produce green hydrogen efficiently by taking advantage of the unique properties of ferroelectric materials and their surfaces. Hydrogen-powered fuel cells constitute one of the most promising alternatives to cover society’s energy needs in an eco-friendly and sustainable way. In particular, the roadmap for the implementation of a “hydrogen economy” in Europe proposes the goal that 24% of the total energy demand be covered by hydrogen in 2050, which constitutes a major scientific, technological, and infrastructural challenge. For example, for hydrogen-powered machines (e.g., cars) to be green, we need to improve our ability to produce, store and distribute hydrogen in a non-polluting way. As regards hydrogen production, the most obvious possibility is to obtain it from water; indeed, there is a massive worldwide effort focused on improving photo-catalytic water splitting.

In this context, it has been observed in recent years that ferroelectric materials – which present a spontaneous and switchable electric polarization – offer a very promising platform for water splitting. More precisely, it has been observed that the photo-catalyzed breaking of H2O molecules is particularly efficient on the surface of ferroelectrics and related compounds. This offers great hope for optimization, as there is a very good fundamental understanding of ferroelectrics and a lot of knowledge about how to modify their functional and dynamical properties. However, despite a growing amount of work in the field, the specific reasons why ferroelectric surfaces perform well for photo-catalyzed water splitting are not clear yet. Is it because of the natural tendency of a ferroelectric to drag/expel electric charges to screen its spontaneous polarization? Is it because of the bulk photovoltaic effect that is exclusive of polar compounds, which may facilitate a greater availability of photo-generated carriers to aid the chemical reaction? There is a pressing need to address these questions and eventually (or simultaneously) explore the full potential that ferroelectrics may offer as regards catalysis optimization.

Quantum simulation based on efficient schemes like density functional theory has been critical to our current understanding of ferroelectrics, featuring a long list of important predictions that were later confirmed experimentally. These methods also offer a very reliable approach for qualitative and quasi-quantitative studies of chemical reactions on surfaces. Hence, in this project we will use quantum-mechanical simulation to address the above-mentioned questions about water splitting on ferroelectrics. For example, we will study model ferroelectric materials and surfaces – both in idealized conditions and for realistic temperatures and water coverage levels – to identify the main factors affecting the interaction with H2O molecules and their eventual splitting. Once the critical ingredients are identified, we will propose modified ferroelectric compounds that should display an enhanced performance and use simulations to verify our hypotheses. We will be in contact with experimental LIST groups working on ferroelectrics and water splitting to potentially verify our most promising predictions.

Our ideal candidates for this PhD:

• hold a Master’s degree in Condensed Matter Physics, Quantum Chemistry, Materials Science or a related discipline;
• are familiar with first-principles atomistic simulation methods based on density functional theory;
• enjoy team work and an interdisciplinary environment;
• are fluent in English (both written and oral).

The position is for 4 years and the preferred starting date is September 1, 2023. We offer a competitive salary and a dynamic work environment in one of the most rapidly-growing and best-funded research ecosystems in Europe.

Interested candidates are welcome to submit their application at this web. (Applications by e-mail will not be considered.) Please submit a CV as complete as possible, a full academic record and a letter explaining your interest in this particular position. For queries, feel free to contact Jorge Íñiguez ([email protected]).