Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.137
Publication date: 18th July 2019
Perovskite quantum dots (QDs) constitute a novel and rapidly developing
field of nanotechnology with promising potential for optoelectronic applications. However,
few perovskite materials for QDs and other nanostructures have been theoretically explored.
In this study, we present a wide spectrum of different hybrid halide perovskite cuboid-like
QDs with the general formula of ABX3 with varying sizes well below the Bohr exciton radius, with a focus on lead-free compounds. Density functional theory (DFT) and time-dependent DFT calculations were employed to
determine their structural, electronic, and optical properties. Our calculations include both
stoichiometric and nonstoichiometric QDs, and our results reveal several materials with high
optical absorption and application-suitable electronic and optical gaps. A computational attempt to explore the size gap between ultrasmall quantum dots and bulk material is also included. Our study highlights
the potential as well as the challenges and issues regarding nanostructured halide perovskite
materials, laying the background for future theoretical and experimental work.
The authors A.K., I.G. and S.B. acknowledge the financial support from the project PERMASOL (FFG project number: 848929).
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