Skip navigation

Research Themes and Scholarly Interests

I use electronic structure methods and high performance computing to investigate the structural, optical and transport properties of new materials for energy generation and storage. I am particularly interested in building models that incorporate the effects of defects, disorder and heat.
My research interests is centred around materials used for renewable energy generation (e.g. solar cells) and storage (e.g. reusable batteries). I use 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 method derived from quantum mechanics and can be used to predict material properties without experimental input. The resulting atomic scale models can be used to guide experimental investigations - for example, to predict a new material with a particular target property.

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 real material always has defects, and the atomic lattice vibrates with heat. These defects and vibrations are important to understand because they can have a large impact upon the performance of a device. A large part of my research has focused on the modelling the defects and vibrations of hybrid halide perovskites, 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
  • Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells, Whalley, L., van gerwen, P., Frost, J., Kim, S., Hood, S., Walsh, A. 23 Jun 2021, In: Journal of the American Chemical Society
  • Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites, Park, J., Calbo, J., Jung, Y., Whalley, L., Walsh, A. 14 Jun 2019, In: ACS Energy Letters
  • Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials, Whalley, L., Frost, J., Morgan, B., Walsh, A. 26 Feb 2019, In: Physical Review B
  • Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6, Jung, Y., Calbo, J., Park, J., Whalley, L., Kim, S., Walsh, A. 21 Sep 2019, In: Journal of Materials Chemistry A
  • H-Center and V-Center Defects in Hybrid Halide Perovskites, Whalley, L., Crespo-Otero, R., Walsh, A. 8 Dec 2017, In: ACS Energy Letters
  • Perspective: Theory and simulation of hybrid halide perovskites, Whalley, L., Frost, J., Jung, Y., Walsh, A. 14 Jun 2017, In: The Journal of Chemical Physics
  • Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells, Frost, J., Whalley, L., Walsh, A. 8 Dec 2017, In: ACS Energy Letters
  • Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory, Whalley, L., Skelton, J., Frost, J., Walsh, A. 8 Dec 2016, In: Physical Review B

PGR Supervision

Prakriti Kayastha Modelling disorder in magnesium battery cathode materials Start Date: 01/10/2021

Further Information

I am a qualified teacher in post-compulsory education, and have taught mathematics and research computing in a number of contexts. As a fellow of the Software Sustainability Institute I am interested in how we can improve research practice in the computational sciences - with a focus on working openly and software publishing.


  • Materials Science PhD January 01 2020
  • Teacher Training PGCE July 01 2012
  • Theoretical Physics July 19 2011
  • Qualified Teacher Learning and Skills QTLS 2011

Back to top