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Multiband k·p Model for Tetragonal Crystals: Application to Hybrid Halide Perovskite Nanocrystals
journal contribution
posted on 2020-01-17, 15:41 authored by R. Ben Aich, S. Ben Radhia, K. Boujdaria, M. Chamarro, C. TestelinWe
investigate the theoretical band structure of organic–inorganic
perovskites APbX3 with tetragonal crystal structure. Using D4h point group symmetry properties,
we derive a general 16-band Hamiltonian describing the electronic
band diagram in the vicinity of the wave-vector point corresponding
to the direct band gap. For bulk crystals, a very good agreement between
our predictions and experimental physical parameters, as band gap
energies and effective carrier masses, is obtained. Extending this
description to three-dimensional confined hybrid halide perovskite,
we calculate the size dependence of the excitonic radiative lifetime
and fine structure. We describe the exciton fine structure of cube-shaped
nanocrystals by an interplay of crystal-field and electron–hole
exchange interaction (short- and long-range parts) enhanced by confinement.
Using very recent experimental results on FAPbBr3 nanocrystals,
we extract the bulk short-range exchange interaction in this material
and predict its value in other hybrid compounds. Finally, we also
predict the bright–bright and bright–dark splittings
as a function of nanocrystal size.
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band gap energiesband gapbulk crystalsFAPbBr 3 nanocrystalsband diagramD 4 h point group symmetry propertiesHybrid Halide Perovskite Nanocrystalsexcitonic radiative lifetimeexchange interactionwave-vector pointTetragonal Crystalsband structurehalide perovskitecrystal structurecube-shaped nanocrystalsnanocrystal sizesize dependencecarrier masses16- band
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