Dr Lucy Whalley

Assistant Professor

Department: Mathematics, Physics and Electrical Engineering

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 Assistant 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 am a qualified teacher in post-compulsory education and currently teach computational physics and research computing skills at UG and PG level. I am a topic editor at the Journal of Open Source Software, and have a broader interest in how we can improve research practice in the computational sciences - with a focus on working openly and software publishing. My research is supported by the Materials Chemistry Consortium, where I serve as a committee member.

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 a branch of physics called Density Functional Theory (DFT) to predict the properties of these 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).

DFT is an ab-initio (first-principles) method derived from quantum mechanics and can be used to predict material properties without experimental input (see, for example, this open access article). 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.

When DFT is applied to crystalline materials it is usually assumed that there is perfect translational symmetry - that there are no defects (missing or extra atoms) - and that the atoms are perfectly static. However a material always has defects (these are unavoidable due to the laws of thermodynamics [1]), and the atomic lattice vibrates with heat. These defects and vibrations are important to understand because they can have a significant impact upon the performance of a device. My research has focused on the defects and lattice distortions in halide and chalcogenide perovskite materials, a family of materials that have become incredibly popular over the last decade as they can convert sunlight into electricity efficiently, and have the potential to form more flexible, lightweight and cheaper solar panels than those currently on the market.

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