Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Effect of halogen doping on the electronic, electrical, and optical properties of anatase TiO2
Δημιουργός/Συγγραφέας:	Filippatos, Petros-Panagis Kelaidis, Nikolaos Vasilopoulou, Maria Davazoglou, Dimitris Chroneos, Alexander
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISSN:	2158-3226
DOI:	10.1063/5.0129075
Περίληψη:	Titanium dioxide (TiO2) is one of the most used oxides in renewable energy applications, such as hydrogen production, photovoltaics, and light-emitting diodes. To further improve the efficiency of the devices, doping strategies are used to modify their fundamental properties. Here, we used density functional theory (DFT) simulations to explore the effect of all the halogen dopants on the structural, electronic, and optical properties of TiO2. We investigated both the interstitial and the oxygen substitutional positions, and for the optimized structures, we used hybrid DFT calculations to predict the electronic and optical properties. In all cases, we found that halogen dopants reduce the bandgap of the pristine TiO2 while gap states also arise. The halogen dopants constitute a single acceptor when they occupy interstitial sites, while when they are inserted in oxygen sites, they act as donors. This can be established by the states that form above the valence band. It is proposed that these states contribute to the significant changes in the optical and electronic properties of TiO2 and can be beneficial to the photovoltaic and photocatalytic applications of TiO2. Importantly, the iodine doping of TiO2 significantly reduces the bandgap of TiO2 while increasing its dielectric constant, making it suitable for light-harvesting applications.
Τίτλος πηγής δημοσίευσης:	AIP Advances
Τόμος/Κεφάλαιο:	12
Τεύχος:	11
Σελίδες:	115017
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Τεχνολογία[EN] Technology [EL] Χημική τεχνολογία[EN] Chemical technolgy
Λέξεις-Κλειδιά:	Electrooptical effects Hydrogen energy Photovoltaics Renewable energy Doping Light emitting diodes Density functional theory Electronic band structure Optoelectronics
EU Grant identifier:	No. 824072-HARVESTORE
Κάτοχος πνευματικών δικαιωμάτων:	© Author(s) 2022
Όροι και προϋποθέσεις δικαιωμάτων:	All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0129075
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://aip.scitation.org/doi/abs/10.1063/5.0129075
Σημειώσεις:	P.-P.F., M.V., D.D., and A.C. are grateful for LRF ICON funding from the Lloyd’s Register Foundation, a charitable foundation helping to protect life and property by supporting engineering related education, public engagement and the application of research. N.K. and A.C. acknowledges support from European Union’s H2020 Program under Grant Agreement No. 824072-HARVESTORE.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο