Stoichiometry of the core determines the electronic structure of core−shell 
III−V/II−VI nanoparticles

Rusishvili, Mariami; Wippermann, Stefan Martin; Talapin, Dmitri V.; Galli, Giulia

doi:10.1021/acs.chemmater.0c03939

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Stoichiometry of the core determines the electronic structure of core−shell III−V/II−VI nanoparticles

MPS-Authors

/persons/resource/persons125477

Wippermann, Stefan Martin
Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Rusishvili, M., Wippermann, S. M., Talapin, D. V., & Galli, G. (2020). Stoichiometry of the core determines the electronic structure of core−shell III−V/II−VI nanoparticles. Chemistry of Materials, 32(22), 9798-9804. doi:10.1021/acs.chemmater.0c03939.

Cite as: https://hdl.handle.net/21.11116/0000-0009-6FA0-6

Abstract

Recently, III−V quantum dots (QDs) emerged as an environmentally friendly alternative to CdSe; however, they exhibit broader emission spectra and inferior photoluminescence quantum yield. Here, we report a computational study of the optoelectronic properties of InxPz and InxGayPz QDs interfaced with zinc chalcogenide shells. Using density functional theory, we show that fine-tuning the composition of the core is critical to achieving narrow emission lines. We show that core−shell nanoparticles, where the core has the same diameter but different stoichiometries, may absorb and emit at different wavelengths, leading to broad absorption and emission spectra. The value of the fundamental gap of the core−shell particles depends on the ratio between the number of group III and P atoms in the core and is maximized for the 1:1 composition. We also show that the interplay between quantum confinement and strain determines the difference in the electronic properties of III−V QDs interfaced with ZnS or ZnSe shells. © 2020 American Chemical Society