Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.231
Publication date: 18th July 2019
Colloidal semiconductor nanocrystals are a highly attractive class of materials for coherent light emission, with implications for lasing, light-emitting diodes, and quantum computing. Fine-tuning their properties for the above applications requires exact understanding of their surface chemistry in order to achieve near-unity quantum yields, and exciton fine structure, in particular, spacing and polarization of their triplet and singlet states.
Dynamic formation of defects in CdSe nanocrystals in response to n-doping has been widely explored. However, true nanocrystals are p-doped due to exposure to air ambient. Here we explore what defects could form under such conditions, discuss their implications for lasing, and suggest avenues to suppressing them.
Another class of nanocrystals, CsPbBr3, have seen a lot of controversy regarding their exciton fine structure. To aid in the resolution of this debate, we performed investigation of the fine structure of the triplet emission properties in these materials. Using the wave functions generated via DFT calculations including spin-orbit coupling for cubic, orthorhombic and tetragonal caesium lead halide perovskite nanocrystals of ~3 nm in diameter, we further augmented them with Coulomb coupling between the exciton configurations, to resolve the absorption and emission fine structure in a configuration interaction method.
Discovery Grant of NSERC Canada
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