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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.


  • Please visit the Pure Research Information Portal for further information
  • A First-Principles Thermodynamic Model for the Ba–Zr–S System in Equilibrium with Sulfur Vapor, Whalley, L., Kayastha, P., Longo, G. 5 Apr 2024, In: ACS Applied Energy Materials
  • 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
  • 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
  • CarrierCapture.jl: Anharmonic Carrier Capture, Whalley, L., Walsh, A., Kim, S., Hood, S., van gerwen, P. 12 Mar 2020, In: The Journal of Open Source Software
  • Quick-start guide for first-principles modelling of point defects in crystalline materials, Kim, S., Hood, S., Park, J., Whalley, L., Walsh, A. 1 Jul 2020, In: JPhys Energy
  • 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

Prakriti Kayastha Atomistic modelling of chalcogenide materials for energy applications Start Date: 01/10/2021

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

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