| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Kumar, Vijay
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2024Atomic structure, stoichiometry, and electronic properties of CsPbI3 quantum dots using Ab initio calculations
- 2024Upconversion luminescence and temperature sensing in novel CaLa 2 ZnO 5 :Ho 3+ /Yb 3+ phosphorscitations
- 2023Effect of Eu3+ doping on the structural, optical, and photoluminescent properties of LiGa5O8 phosphorcitations
- 2022Atomic scale microstructural insights of superconducting β-tungsten thin filmscitations
- 2022Fabrication of Superhydrophobic Surface on Low Carbon Steelcitations
- 2022Crucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungstencitations
- 2022The Effects of Laser Cladding Surface Treatment on Surface Degradation Properties :a Review
- 2018Enhanced electron transfer mediated detection of hydrogen peroxide using a silver nanoparticle–reduced graphene oxide–polyaniline fabricated electrochemical sensorcitations
- 2017Facile synthesis and characterization of hydroxyapatite particles for high value nanocomposites and biomaterialscitations
- 2017A study on the thermodynamic changes in the mixture of polypropylene (PP) with varying contents of technological and post-user recyclates for sustainable nanocompositescitations
- 2010A Toolchain for the Design and Simulation of Foldable Programmable Matter
Places of action
| Organizations | Location | People |
|---|
article
Atomic structure, stoichiometry, and electronic properties of CsPbI3 quantum dots using Ab initio calculations
Abstract
Ab initio calculations on atomic structures of charge-balanced CsPbI3 quantum dots (QDs) up to a size of ∼2.5 nm show that cubic structures such as 2 × 2 × 2 and 3 × 3 × 3 are magic and should be more abundant than others in this size range. Also, 2 × 2 × 1 and 4 × 2 × 2 nanoplatelets have locally high stability. These results are in good agreement with experiments where the formation of cubic QDs or magic clusters as well as platelets has been reported. We find that it costs the least to detach Cs atoms from the surfaces of QDs. We used this as a strategy to find the stoichiometries of charge-balanced QDs and their lowest-energy structures. The electronic properties have been calculated with both the PBE form of generalized gradient approximation and the HSE06 hybrid exchange-correlation functional in density functional theory and by including effects of spin–orbit coupling. The calculated density of states shows quantum confinement with a local maximum in the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap for magic QDs and p orbitals of I (Pb) contributing near the HOMO (LUMO) as in the bulk. We hope that similar results will hold for other perovskite QDs in this family and further help in understanding the structures and properties of ligand-capped magic clusters/QDs, their assemblies, and QDs of other perovskites to explore new magic clusters of potential future materials for developing advanced perovskite semiconductor technologies.