Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach
Δημιουργός/Συγγραφέας:	Filippatos, Petros-Panagis Kelaidis, Nikolaos Vasilopoulou, Maria Davazoglou, Dimitris Chroneos, Alexander
Εκδότης:	MDPI
Ημερομηνία:	2021-02-12
Γλώσσα:	Αγγλικά
ISSN:	2076-3417
DOI:	10.3390/app11041657
Περίληψη:	Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.
Τίτλος πηγής δημοσίευσης:	Applied Sciences
Τόμος/Κεφάλαιο:	11
Τεύχος:	4
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φυσική[EN] Physics [EL] Φωτοχημεία[EN] Photochemistry
Λέξεις-Κλειδιά:	Anatase TiO2 Cr Mo W doping Semiconductors Photocatalytic materials
Κάτοχος πνευματικών δικαιωμάτων:	© 2021 by the authors
Όροι και προϋποθέσεις δικαιωμάτων:	Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.mdpi.com/2076-3417/11/4/1657
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://www.mdpi.com/journal/applsci
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο