519 citations · 1.5k across the 14 of their papers we have counts for
5 papers · 1 filter
Self-consistent hybrid functional calculations: Implications for structural, electronic, and optical properties of oxide semiconductors
Daniel Fritsch, Benjamin J. Morgan, Aron Walsh
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost.…
Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX and CsPbX (X = F, Cl, Br, I)
Ruo Xi Yang, Jonathan M. Skelton, E. Lora da Silva +2
The local crystal structures of many perovskite-structured materials deviate from the average space group symmetry. We demonstrate, from lattice-dynamics calculations based on quan…
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…
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
The use of methylammonium (MA) lead halide perovskites \ce{CH3NH3PbX3} (X=I, Br, Cl) in perovskite solar cells (PSCs) has made great progress in performance efficiency during recen…
Chemical and Lattice Stability of the Tin Sulfides
Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba +1
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS toge…