Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Defect Processes in Halogen Doped SnO2
Δημιουργός/Συγγραφέας:	Filippatos, Petros-Panagis Kelaidis, Nikolaos Vasilopoulou, Maria Davazoglou, Dimitris Chroneos, Alexander
Ημερομηνία:	2021
Γλώσσα:	Αγγλικά
ISSN:	2076-3417
DOI:	10.3390/app11020551
Περίληψη:	In the present study, we performed density functional theory calculations (DFT) to investigate structural changes and their impact on the electronic properties in halogen (F, Cl, Br, and I) doped tin oxide (SnO2). We performed calculations for atoms intercalated either at interstitial or substitutional positions and then calculated the electronic structure and the optical properties of the doped SnO2. In all cases, a reduction in the bandgap value was evident, while gap states were also formed. Furthermore, when we insert these dopants in interstitial and substitutional positions, they all constitute a single acceptor and donor, respectively. This can also be seen in the density of states through the formation of gap states just above the valence band or below the conduction band, respectively. These gap states may contribute to significant changes in the optical and electronic properties of SnO2, thus affecting the metal oxide’s suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO2 induces a high dielectric constant while also reducing the oxide’s bandgap, making it more efficient for light-harvesting applications.
Τίτλος πηγής δημοσίευσης:	Applied Sciences
Τόμος/Κεφάλαιο:	11
Τεύχος:	2
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φασματοσκοπία[EN] Spectroscopy
Λέξεις-Κλειδιά:	Halogens Doping SnO2 Electrical properties Optical properties
EU Grant identifier:	no 824072- HARVESTORE
Κάτοχος πνευματικών δικαιωμάτων:	© 2021 by the authors. Licensee MDPI, Basel, Switzerland
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://www.mdpi.com/2076-3417/11/2/551
Σημειώσεις:	P.-P.F.: M.V., D.D. and A.C. are grateful for LRF ICON funding from the Lloyd’s Register Foundation charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research. A.C. acknowledges support from European Union’s H2020 Programme under Grant Agreement no 824072- HARVESTORE.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο