Proceedings of Materials for Sustainable Development Conference (MAT-SUS) (NFM22)
DOI: https://doi.org/10.29363/nanoge.nfm.2022.151
Publication date: 11th July 2022
Halide double perovskites are a chemically diverse class of materials featuring a vast range of thermodynamically stable compounds with widely tunable optoelectronic properties [1, 2]. Dimensional reduction of 3D lattices is routinely used for band structure and exciton engineering by exploiting the effects of quantum and dielectric confinement. Excitons in quasi-2D derivatives of Pb-based halide perovskites have been explored extensively in the last years. However, the impact of dimensional reduction on the nature of excitons in halide double perovskite is not yet well-understood.
In this contribution, we discuss the optoelectronic properties of 3D and quasi-2D derivatives of Ag/Bi-based halide double perovskites based on first principles calculations using many-body perturbation theory within the GW approximation [3] and the Bethe-Salpeter equation approach [4]. In the 3D double perovskite Cs2AgBiBr6, non-hydrogenic and strongly localized resonant excitons arise due to the chemical heterogeneity of alternating AgBr6 and BiBr6 octahedra and lead to anisotropic effective masses and pronounced local field effects [5]. We show that dimensional reduction of Cs2AgBiBr6 to mono- and bilayer Ruddlesden-Popper and Dion-Jacobson structures has striking effects on the band structure and excitons of these quasi-2D materials. Our results are in line with the experimentally reported optical properties of these materials [6] and demonstrate that structural distortions, quantum confinement effects, and layer stacking can be used to tune exciton localization and binding energies in chemically complex quasi-2D materials.
The authors acknowledge PRACE for awarding access to Marconi successor at CINECA, Italy, computational resources at SURFsara and MESA+ Institute of Nanotechnology.
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