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Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
Scott McKechnie, Jarvist M. Frost, Dimitar Pashov +3
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, th…
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…
Calculating polaron mobility in halide perovskites
Jarvist Moore Frost
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light…
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…