Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.029
Publication date: 18th July 2019
3D halide perovskites have emerged as a new class of semiconductors. Layered halide perovskites and colloidal perovskite nanostructures are also very attractive semiconductor nanostructures for applications. These materials are intensively studied nowadays at the microscopic level using available density functional theory computer codes. However, the quantitative and predictive descriptions of some basic properties such as phonons, electron-phonon coupling, structural phase transitions, excitons, multiphoton absorption and nanocrystal electronic fine structures, carrier relaxation, high injection regime … are still lacking. The presentation will review some recent studies where empirical or semi-empirical theoretical approaches have provided both new methodologies and concepts, as well as numerical results which are out of reach with DFT codes and available computational resources. Some of these classical semiconductor approaches are based on simplified and symmetry-based representations of the halide perovskite lattice allowing progressively accounting for various advanced topics. Examples will be given for 3D materials, layered perovskites and nanocrystals.
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