Dr Lucy Whalley

Associate Professor

School: Engineering, Physics and Mathematics

My research uses solid state physics, quantum chemistry and high-perforance computing to investigate why particular materials can efficiently generate energy from sunlight (solar cells), or repeatedly store and release energy (rechargeable batteries). I am an Associate Professor at Northumbria University and a Fellow of the Software Sustainability Institute. I was previously a PhD student and post-doc in the Materials Design Group at Imperial College London, where I was awarded the Thomas Young Centre at Imperial award for my thesis "Defects and distortions in hybrid halide perovskites".

I received my FHEA in 2021 and currently teach computational physics, introductory quantum mechanics and research computing skills at UG and PG level. I am a qualified teacher in post-compulsory education (PGCE, 2012) and previously taught mathematics in schools and prisons.

Links:

For up-to-date information about my research, talks etc please visit my website.
To see my contributions to open software please visit my github page.

Email Lucy

Research Themes and Scholarly Interests

My research interests are centred around materials used for renewable energy generation (e.g. solar cells) and storage (e.g. reusable batteries). I use atomistic simulations techniques to predict the properties of materials and link the macroscopic observables (such as open circuit voltage or thermodynamic stability) with microscopic processes (such as electron capture or electron-phonon coupling). Our atomic scale models can be used to rationalise existing experimental observations, or guide future investigations. For example, it can explain why heat travels slowly through some materials or predict new materials for high-performance solar cells.

I use a range of simulation techniques including Density Functional Theory, Lattice Dynamics, Molecular Dynamics and Machine-Learned Interatomic Potentials. I have a particular interest in structural phase transitions, thermodynamics and defect physics. My research has mostly focused on halide and chalcogenide perovskite materials.

I am interested in how we can improve research practice in the computational sciences, with a particular interest in how we can work in an open and interdisciplinary way, and how we can best share and publish research software. I am a fellow of the Software Sustainability Institute, an Associate Editor at the Journal of Open Source Software, Theme Lead in the Materials Chemistry Consortium and a co-lead in Sonic Intangibles.

Many people, particularly those from under-represented groups in STEM, feel uncomfortable in the computational physics community. It doesn't have to be this way. My small contribution towards progress on this front is as co-organiser for the Rising Stars workshops.

Key Publications

Please visit the Pure Research Information Portal for further information
Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite, Kayastha, P., Fransson, E., Erhart, P., Whalley, L. 27 Feb 2025, In: The Journal of Physical Chemistry Letters
Thermodynamic insights into the Ba–S system for the formation of BaZrS3 perovskites and other Ba sulfides, Comparotto, C., Whalley, L., Sopiha, K., Frost, R., Kubart, T., Scragg, J. 14 Apr 2025, In: Journal of Materials Chemistry A
A First-Principles Thermodynamic Model for the Ba–Zr–S System in Equilibrium with Sulfur Vapor, Whalley, L., Kayastha, P., Longo, G. 23 Dec 2024, In: ACS Applied Energy Materials
Celebrating and supporting early career researchers within underrepresented groups in materials science, Ramadan, A., Whalley, L., Coke, M., Liu, Y., Lok Kwan Li, N. 1 Dec 2024, In: Nature Communications
Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite, Kayastha, P., Fransson, E., Erhart, P., Whalley, L. 16 Dec 2024, Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25), Fundació Scito
Roadmap on established and emerging photovoltaics for sustainable energy conversion, Blakesley, J., Bonilla, R., Freitag, M., Ganose, A., Gasparini, N., Kaienburg, P., Koutsourakis, G., Major, J., Nelson, J., Noel, N., Roose, B., Yun, J., Aliwell, S., Altermatt, P., Ameri, T., Andrei, V., Armin, A., Bagnis, D., Baker, J., Beath, H., Bellanger, M., Berrouard, P., Blumberger, J., Boden, S., Bronstein, H., Carnie, M., Case, C., Castro, F., Chang, Y., Chao, E., Clarke, T., Cooke, G., Docampo, P., Durose, K., Durrant, J., Filip, M., Friend, R., Frost, J., Gibson, E., Gillett, A., Goddard, P., Habisreutinger, S., Heeney, M., Hendsbee, A., Hirst, L., Islam, M., Jayawardena, K., Johnston, M., Kauer, M., Kettle, J., Kim, J., Lamb, D., Lidzey, D., Lim, J., MacKenzie, R., Mason, N., McCulloch, I., McKenna, K., Meier, S., Meredith, P., Morse, G., Murphy, J., Nicklin, C., Ortega-Arriaga, P., Osterberg, T., Patel, J., Peaker, A., Riede, M., Rush, M., Ryan, J., Scanlon, D., Skabara, P., So, F., Snaith, H., Steier, L., Thiesbrummel, J., Troisi, A., Underwood, C., Walzer, K., Watson, T., Walls, J., Walsh, A., Whalley, L., Winchester, B., Stranks, S., Hoye, R. 11 Oct 2024, In: JPhys Energy
High temperature equilibrium of 3D and 2D chalcogenide perovskites, Longo, G., Whalley, L., Holland, A., Tiwari, D., Durose, K., Hutter, O., Kayastha, P. 1 May 2023, In: Solar RRL
Steric engineering of point defects in lead halide perovskites, Whalley, L. 17 Aug 2023, In: Journal of Physical Chemistry C
Modelling interfaces in thin-film photovoltaic devices, Jones, M., Dawson, J., Campbell, S., Barrioz, V., Whalley, L., Qu, Y. 21 Jun 2022, In: Frontiers in Chemistry
The physical significance of imaginary phonon modes in crystals, Pallikara, I., Kayastha, P., Skelton, J., Whalley, L. 1 Sep 2022, In: Electronic Structure

PGR Supervision

Prakriti Kayastha (An)harmonic phonons in chalcogenide perovskites Start Date: 01/10/2021
Prakriti Kayastha (An)harmonic phonons in chalcogenide perovskites Start Date: 01/10/2021 End Date: 17/10/2025