Multiband k·p Model for Tetragonal Crystals: Application to Hybrid Halide Perovskite Nanocrystals
We investigate the theoretical band structure of organic–inorganic perovskites APbX3 with tetragonal crystal structure. Using D 4h 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...
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| Published in: | The journal of physical chemistry letters Vol. 11; no. 3; pp. 808 - 817 |
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| Main Authors: | , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
American Chemical Society
06-02-2020
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| Subjects: | |
| Online Access: | Get full text |
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| Summary: | We investigate the theoretical band structure of organic–inorganic perovskites APbX3 with tetragonal crystal structure. Using D 4h 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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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1948-7185 1948-7185 |
| DOI: | 10.1021/acs.jpclett.9b02179 |