Publication lists can also be accessed via Google Scholar or Orcid.


A first-principles thermodynamic model for the Ba-Zr-S system in equilibrium with sulfur vapour
In Review
Prakriti Kayastha, Giulia Longo, Lucy D. Whalley

Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
In Review
Blakesley, Hoye et al.

ChooChoo the Checklist Tool
In Review
Lucy D. Whalley

Steric engineering of point defects in lead halide perovskites
Journal of Chemical Physics C
Lucy D. Whalley
DOI:10.1021/acs.jpcc.3c03516 | Open Access

High temperature equilibrium of 3D and 2D chalcogenide perovskites
Solar RRL
Prakriti Kayastha, Devendra Tiwari, Adam Holland, Oliver S. Hutter, Ken Durose, Lucy D. Whalley, Giulia Longo
DOI:10.1002/solr.202201078 | Open Access


The physical significance of imaginary phonon modes in crystals
Electronic Structure
Ioanna Pallikara, Prakriti Kayastha, Jonathan M Skelton, Lucy D Whalley
DOI:10.1088/2516-1075/ac78b3 | Open Access

Modelling interfaces in thin-film photovoltaic devices
Frontiers in Chemistry
Michael DK Jones, James A Dawson, Stephen Campbell, Vincent Barrioz, Lucy D Whalley, Yongtao Qu
DOI:10.3389/fchem.2022.920676 | Open Access


Giant Huang-Rhys factor for electron capture by the iodine interstitial in perovskite solar cells
Journal of the American Chemical Society
Lucy D. Whalley, Puck van Gerwen, Jarvist M. Frost, Sunghyun Kim, Samantha N. Hood, Aron Walsh
DOI:10.1021/jacs.1c03064 | Open Access


Quick-start guide for first-principles modelling of point defects in crystalline materials
JPhys Energy
Sunghyun Kim, Samantha N. Hood, Ji-Sang Park, Lucy D. Whalley, Aron Walsh
DOI:10.1088/2515-7655/aba081 | pdf

CarrierCapture. jl: Anharmonic Carrier Capture
The Journal of Open Source Software
Sunghyun Kim, Samantha N. Hood, Puck van Gerwen, Lucy D. Whalley, Aron Walsh
DOI:10.21105/joss.02102 | pdf | Code


Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6
Journal of Materials Chemistry A
Young-Kwang Jung, Joaquin Calbo, Ji-Sang Park, Lucy D. Whalley, Sunghyun Kim, Aron Walsh
DOI:10.1039/C9TA06874K | pdf

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites
ACS Energy Letters
Ji-Sang Park, JoaquĆ­n Calbo, Young-Kwang Jung, Lucy D. Whalley, Aron Walsh
DOI:10.1021/acsenergylett.9b00840 | pdf

Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Physical Review B
Lucy D. Whalley, Jarvist M. Frost, Benjamin J. Morgan, Aron Walsh
DOI:10.1103/PhysRevB.99.085207 | pdf


effmass: An effective mass package
The Journal of Open Source Software
Lucy D. Whalley
DOI:10.21105/joss.00797 | pdf | Code


H-center and V-center defects in hybrid halide perovskites
ACS Energy Letters
Lucy D. Whalley, Rachel Crespo-Otero, Aron Walsh
DOI:10.1021/acsenergylett.7b00995 | pdf

Slow cooling of hot polarons in halide perovskite solar cells
ACS Energy Letters
Jarvist M. Frost, Lucy D. Whalley, Aron Walsh
DOI:10.1021/acsenergylett.7b00862 | pdf

Perspective: Theory and simulation of hybrid halide perovskites
The Journal of Chemical Physics
Lucy D. Whalley, Jarvist M. Frost, Young-Kwang Jung, Aron Walsh
DOI:10.1063/1.4984964 | pdf


Phonon anharmonicity, lifetimes and thermal transport in CH3NH3PbI3 from many-body perturbation theory
Physical Review B
Lucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost, Aron Walsh
DOI:10.1103/PhysRevB.94.220301 | pdf