Publications

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

2025

Thermodynamic Insights into the Ba-S system for the Formation of BaZrS3 Perovskites and other Ba-sulfides
Journal of Materials Chemistry A
Corrado Comparotto, Lucy D. Whalley, Kostiantyn Sopiha, Robert J.W. Frost, Tomas Kubart, and Jonathan J. S. Scragg
DOI:10.1039/D5TA00798D | Open Access

Octahedral tilt-driven phase transitions in BaZrS3 chalcogenide perovskite
Journal of Physical Chemistry Letters
Prakriti Kayastha, Erik Fransson, Paul Erhart, Lucy D. Whalley
DOI:10.48550/arXiv.2411.14289 | Open Access

2024

Celebrating and supporting early career researchers within underrepresented groups in materials science
Nature Communications
Alex Ramadan, Lucy Whalley, Maddison Coke, Yi Liu
DOI:10.1038/s41467-024-48495-8 | Open Access

Roadmap on established and emerging photovoltaics for sustainable energy conversion
JPhys Energy
James C Blakesley et al.
DOI:10.1088/2515-7655/ad7404 | Open Access

A first-principles thermodynamic model for the Ba-Zr-S system in equilibrium with sulfur vapour
Applied Energy Materials
Prakriti Kayastha, Giulia Longo, Lucy D. Whalley
DOI:10.1021/acsaem.3c03208 | Open Access

2023

ChooChoo the Checklist Tool
In Review
Lucy D. Whalley
Submission

Steric engineering of point defects in lead halide perovskites
Journal of Physical Chemistry 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

2022

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, Joaquín 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