Publication lists can also be accessed via Google Scholar or Orcid.
2024
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy ConversionIn Press, JPhys EnergyPre-print
A first-principles thermodynamic model for the Ba-Zr-S system in equilibrium with sulfur vapourACS Applied Energy MaterialsPrakriti Kayastha, Giulia Longo, Lucy D. WhalleyDOI:10.1021/acsaem.3c03208 | Open Access
2023
ChooChoo the Checklist ToolIn ReviewLucy D. WhalleySubmission
Steric engineering of point defects in lead halide perovskitesJournal of Chemical Physics CLucy D. WhalleyDOI:10.1021/acs.jpcc.3c03516 | Open Access
High temperature equilibrium of 3D and 2D chalcogenide perovskitesSolar RRLPrakriti Kayastha, Devendra Tiwari, Adam Holland, Oliver S. Hutter, Ken Durose, Lucy D. Whalley, Giulia LongoDOI:10.1002/solr.202201078 | Open Access
2022
The physical significance of imaginary phonon modes in crystalsElectronic StructureIoanna Pallikara, Prakriti Kayastha, Jonathan M Skelton, Lucy D WhalleyDOI:10.1088/2516-1075/ac78b3 | Open Access
Modelling interfaces in thin-film photovoltaic devicesFrontiers in ChemistryMichael DK Jones, James A Dawson, Stephen Campbell, Vincent Barrioz, Lucy D Whalley, Yongtao QuDOI:10.3389/fchem.2022.920676 | Open Access
2021
Giant Huang-Rhys factor for electron capture by the iodine interstitial in perovskite solar cellsJournal of the American Chemical SocietyLucy D. Whalley, Puck van Gerwen, Jarvist M. Frost, Sunghyun Kim, Samantha N. Hood, Aron WalshDOI:10.1021/jacs.1c03064 | Open Access
2020
Quick-start guide for first-principles modelling of point defects in crystalline materialsJPhys EnergySunghyun Kim, Samantha N. Hood, Ji-Sang Park, Lucy D. Whalley, Aron WalshDOI:10.1088/2515-7655/aba081 | pdf
CarrierCapture. jl: Anharmonic Carrier CaptureThe Journal of Open Source SoftwareSunghyun Kim, Samantha N. Hood, Puck van Gerwen, Lucy D. Whalley, Aron WalshDOI:10.21105/joss.02102 | pdf | Code
2019
Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6Journal of Materials Chemistry AYoung-Kwang Jung, Joaquin Calbo, Ji-Sang Park, Lucy D. Whalley, Sunghyun Kim, Aron WalshDOI:10.1039/C9TA06874K | pdf
Accumulation of Deep Traps at Grain Boundaries in Halide PerovskitesACS Energy LettersJi-Sang Park, JoaquĆn Calbo, Young-Kwang Jung, Lucy D. Whalley, Aron WalshDOI:10.1021/acsenergylett.9b00840 | pdf
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materialsPhysical Review BLucy D. Whalley, Jarvist M. Frost, Benjamin J. Morgan, Aron WalshDOI:10.1103/PhysRevB.99.085207 | pdf
2018
effmass
: An effective mass packageThe Journal of Open Source SoftwareLucy D. WhalleyDOI:10.21105/joss.00797 |
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Code
2017
H-center and V-center defects in hybrid halide perovskitesACS Energy LettersLucy D. Whalley, Rachel Crespo-Otero, Aron WalshDOI:10.1021/acsenergylett.7b00995 | pdf
Slow cooling of hot polarons in halide perovskite solar cellsACS Energy LettersJarvist M. Frost, Lucy D. Whalley, Aron WalshDOI:10.1021/acsenergylett.7b00862 | pdf
Perspective: Theory and simulation of hybrid halide perovskitesThe Journal of Chemical PhysicsLucy D. Whalley, Jarvist M. Frost, Young-Kwang Jung, Aron WalshDOI:10.1063/1.4984964 | pdf
2016
Phonon anharmonicity, lifetimes and thermal transport in CH3NH3PbI3 from many-body perturbation theoryPhysical Review BLucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost, Aron WalshDOI:10.1103/PhysRevB.94.220301 | pdf