179 citations · 640 across the 15 of their papers we have counts for
15 papers
Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3
Erik Fransson, Michael Xu, Prakriti Kayastha +6
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due t…
Singing Materials: Initial experiments in applying sonification to phonon spectra
Lucy Whalley, Rose Shepherd, Jorge Boehringer +8
Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, inc…
Diverse polymorphism in Ruddlesden-Popper chalcogenides
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Ruddlesden-Popper (RP) chalcogenides are stable, non-toxic candidates for optoelectronic or thermoelectric applications. The structural diversity of RP oxides is already exploited…
Octahedral tilt-driven phase transitions in BaZrS chalcogenide perovskite
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS is the most studied member of this family due to its superior…
A first-principles thermodynamic model for the Ba$\unicode{x2013}$Zr$\unicode{x2013}$S system in equilibrium with sulfur vapour
Prakriti Kayastha, Giulia Longo, Lucy D. Whalley
The chalcogenide perovskite BaZrS has strong visible light absorption and high chemical stability, is nontoxic, and is made from earth-abundant elements. As such, it is a promi…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Steric engineering of point defects in lead halide perovskites
Lucy D. Whalley
Due to their high photovoltaic efficiency and low-cost synthesis, lead halide perovskites have attracted wide interest for application in new solar cell technologies. The most stab…
High temperature equilibrium of 3D and 2D chalcogenide perovskites
Prakriti Kayastha, Devendra Tiwari, Adam Holland +4
Chalcogenide perovskites have been recently under the researchers spotlight as novel absorber materials for photovoltaic applications. BaZrS, the most investigated compound of…
The Physical Significance of Imaginary Phonon Modes in Crystals
Ioanna Pallikara, Prakriti Kayastha, Jonathan M. Skelton +1
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structu…
Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells
Lucy D. Whalley, Puck van Gerwen, Jarvist M. Frost +3
Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of non-radiative carrier trapping processes. The iodin…
Quick-start guide for first-principles modelling of point defects in crystalline materials
Sunghyun Kim, Samantha N. Hood, Ji-Sang Park +2
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) a…
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Lucy D. Whalley, Jarvist M. Frost, Benjamin J. Morgan +1
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including…
Slow cooling of hot polarons in halide perovskite solar cells
Jarvist Moore Frost, Lucy D. Whalley, Aron Walsh
Halide perovskites show unusual thermalisation kinetics for above bandgap photo-excitation. We explain this as a consequence of excess energy being deposited into discrete large po…
Perspective: Theory and simulation of hybrid halide perovskites
Lucy D. Whalley, Jarvist M. Frost, Young-Kwang Jung +1
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across mu…
Phonon anharmonicity, lifetimes and thermal transport in CHNHPbI from many-body perturbation theory
Lucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost +1
Lattice vibrations in CHNHPbI are strongly interacting, with double well instabilities present at the Brillouin zone boundary. Analysis within a first-principles lattic…