My publication list can also be accessed via Google Scholar or Orcid.
2022
High temperature equilibrium of 3D and 2D chalcogenide perovskites Submitted for review Prakriti Kayastha, Devendra Tiwari, Adam Holland, Oliver S. Hutter, Ken Durose, Lucy D. Whalley, Giulia Longo ArXiv pre-print
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
2021
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
2020
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
2019
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
2018
effmass
: An effective mass package
The Journal of Open Source Software
Lucy D. Whalley
DOI:10.21105/joss.00797 |
pdf |
Code
2017
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
2016
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