PEROVSKITE CSPBBR3 NANOCRYSTALS WITH OLEIC LIGANDS GRAFTED ON ZNO SURFACES: DFT STUDY OF ELECTRONIC PROPERTIES

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F25%3A00386879" target="_blank" >RIV/68407700:21230/25:00386879 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.37904/nanocon.2024.4982" target="_blank" >https://doi.org/10.37904/nanocon.2024.4982</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.37904/nanocon.2024.4982" target="_blank" >10.37904/nanocon.2024.4982</a>

Result language
angličtina
Original language name
PEROVSKITE CSPBBR3 NANOCRYSTALS WITH OLEIC LIGANDS GRAFTED ON ZNO SURFACES: DFT STUDY OF ELECTRONIC PROPERTIES
Original language description
Semiconductor CsPbBr3 (CPB) perovskite materials exhibit narrow band gap (about 2.5 eV) and possess very fast (hundreds of picoseconds) and strong free exciton luminescence (green at the nanoscale). CPB combination with ZnO microrods can further enhance photoluminescence. In this work the impact of ZnO polar and non-polar surface terminations on the properties of ZnO system with CPB nanocrystals passivated by oleic ligands is investigated. Calculations of structure and electronic properties by density functional theory (DFT) methods are compared on polar surfaces (Zn-face , O-face ), and non-polar surfaces ( and ) before and after grafting CPB crystal with oleic ligands (OA, OAm). We find that on Zn-face ZnO surface the attachment of CPB with ligands causes increase of the band gap whereas on the other three ZnO surfaces the attachment of CPB with ligands caused the decrease of the band gap. The position of Fermi level with respect to HOMO and LUMO is also changing, indicating possible charge transfer and doping effects.
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
NANOCON Conference Proceedings - International Conference on Nanomaterials
ISBN
978-80-88365-24-2
ISSN
2694-930X
e-ISSN
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Number of pages
7
Pages from-to
1-7
Publisher name
TANGER
Place of publication
Ostrava
Event location
Brno
Event date
Oct 16, 2024
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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