Publications (54)
Slow cooling of hot polarons in halide perovskite solar cells
Jarvist Moore Frost, Lucy D. Whalley, Aron Walsh
Atomistic origins of high-performance in hybrid halide perovskite solar cells
Jarvist M. Frost, Keith T. Butler, Federico Brivio +3
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
Yue-Yu Zhang, Shiyou Chen, Peng Xu +4
Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites
Un-Gi Jong, Chol-Jun Yu, Gum-Chol Ri +4
Quick-start guide for first-principles modelling of semiconductor interfaces
Ji-Sang Park, Young-Kwang Jung, Keith T. Butler +1
Atomistic origins of the phase transition mechanism in Ge2Sb2Te5
Juarez L. F. Da Silva, Aron Walsh, Su-Huai Wei +1
Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
Jarvist M. Frost, Keith T. Butler, Aron Walsh
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
Federico Brivio, Keith T. Butler, Aron Walsh +1
Prediction of (TiO2)x(Cu2O)y Alloys for Photoelectrochemical Water Splitting
Heng-Rui Liu, Ji-Hui Yang, Yue-Yu Zhang +5
Multi-component Transparent Conducting Oxides: Progress in Materials Modelling
Aron Walsh, Juarez L. F. Da Silva, Su-Huai Wei
Ab initio thermodynamic model of Cu$_2$ZnSnS$_4$
Adam J. Jackson, Aron Walsh
Band Structure Engineering of Multinary Chalcogenide Topological Insulators
Shiyou Chen, X. G. Gong, Chun-Gang Duan +6
Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide
Aryeh Gold-Parker, Peter M. Gehring, Jonathan M. Skelton +6
Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors
Daniel Fritsch, Benjamin J. Morgan, Aron Walsh
Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing
Ji-Sang Park, Sunghyun Kim, Samantha N. Hood +1
Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
Scott McKechnie, Jarvist M. Frost, Dimitar Pashov +3
Microscopic Origins of Electron and Hole Stability in ZnO
C. Richard A. Catlow, Alexey A. Sokol, Aron Walsh
What is moving in hybrid halide perovskite solar cells?
Jarvist M. Frost, Aron Walsh
Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide
Federico Brivio, Jarvist M. Frost, Jonathan M. Skelton +7
A universal chemical potential for sulfur vapours
Adam J. Jackson, Davide Tiana, Aron Walsh
Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX$_3$ and CsPbX$_3$ (X = F, Cl, Br, I)
Ruo Xi Yang, Jonathan M. Skelton, E. Lora da Silva +2
Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors
Ji-Sang Park, Sunghyun Kim, Aron Walsh
Oxidation of GaN: An ab initio thermodynamic approach
Adam J. Jackson, Aron Walsh
Electron counting in solids: oxidation states, partial charges and ionicity
Aron Walsh, Alexey A. Sokol, John Buckeridge +2
Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
Taizo Shibuya, Jonathan M. Skelton, Adam J. Jackson +4
Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
Jonathan Michael Skelton, Stephen C. Parker, Atsushi Togo +2
Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells
Bartomeu Monserrat, Ji-Sang Park, Sunghyun Kim +1
Solid-state chemistry of glassy antimony oxides
Chang-Eun Kim, Jonathan M. Skelton, Aron Walsh +1
Local Strain Heterogeneity Influences the Optoelectronic Properties of Halide Perovskites
Timothy W. Jones, Anna Osherov, Mejd Alsari +18
Perspective: Theory and simulation of hybrid halide perovskites
Lucy D. Whalley, Jarvist M. Frost, Young-Kwang Jung +1
Lone-pair effect on carrier capture in Cu$_2$ZnSnS$_4$ solar cells
Sunghyun Kim, Ji-Sang Park, Samantha N. Hood +1
A photon ratchet route to high-efficiency hybrid halide perovskite intermediate band solar cells
Jarvist M. Frost, Pooya Azarhoosh, Scott McKechnie +2
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
Self-regulation mechanism for charged point defects in hybrid halide perovskites
Aron Walsh, David O. Scanlon, Shiyou Chen +2
Critical role of water in defect aggregation and chemical degradation of perovskite solar cells
Yun-Hyok Kye, Chol-Jun Yu, Un-Gi Jong +2
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
Alexander N. Beecher, Octavi E. Semonin, Jonathan M. Skelton +7
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors
Ji-Sang Park, Sunghyun Kim, Aron Walsh
Electronic chemical potentials of porous metal-organic frameworks
Keith T. Butler, Christopher H. Hendon, Aron Walsh
Free energy of ligand removal in the metal-organic framework UiO-66
Jessica K. Bristow, Katrine L. Svane, Davide Tiana +3
Crystal structure optimisation using an auxiliary equation of state
Adam J. Jackson, Jonathan M. Skelton, Christopher H. Hendon +2
Indirect to direct bandgap transition in methylammonium lead halide perovskite
Tianyi Wang, Benjamin Daiber, Jarvist M. Frost +4
Phonon anharmonicity, lifetimes and thermal transport in CH$_3$NH$_3$PbI$_3$ from many-body perturbation theory
Lucy D. Whalley, Jonathan M. Skelton, Jarvist M. Frost +1
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
Microscopic origin of entropy-driven polymorphism in hybrid organic-inorganic perovskite materials
Keith T. Butler, Gregor Kieslich, Katrine Svane +2
Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites
Aurélien M. A. Leguy, Alejandro R. Goñi, Jarvist M. Frost +11
Structural and Electronic Properties of Hybrid Perovskites for High-Efficiency Thin-Film Photovoltaics from First-Principles
Federico Brivio, Alison B. Walker, Aron Walsh
Assignment of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN
Zijuan Xie, Yu Sui, John Buckeridge +3
Perspective: Dielectric and Ferroic Properties of Halide Perovskite Solar Cells
Jacob N. Wilson, Jarvist M. Frost, Suzanne K. Wallace +1
Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
Pooya Azarhoosh, Jarvist M. Frost, Scott McKechnie +2
Stacking-dependent energetics and electronic structure of ultrathin polymorphic V$_2$VI$_3$ topological insulator nanofilms
Can Li, Torben Winzer, Aron Walsh +3
Anharmonic Lattice Relaxation during Non-radiative Carrier Capture
Sunghyun Kim, Samantha N. Hood, Aron Walsh
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
Suzanne K. Wallace, Keith T. Butler, Yoyo Hinuma +1
Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
Keith T. Butler, Jarvist M. Frost, Aron Walsh