Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Chalcogen Doping in SnO2: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications
Δημιουργός/Συγγραφέας:	Kelaidis, Nikolaos Panayiotatos, Yerassimos Chroneos, Alexander
Ημερομηνία:	2024-08-07
Γλώσσα:	Αγγλικά
ISSN:	1996-1944
DOI:	10.3390/ma17163910
Άλλο:	39203087
Περίληψη:	Tin dioxide (SnO2) is an important transparent conductive oxide (TCO), highly desirable for its use in various technologies due to its earth abundance and non-toxicity. It is studied for applications such as photocatalysis, energy harvesting, energy storage, LEDs, and photovoltaics as an electron transport layer. Elemental doping has been an established method to tune its band gap, increase conductivity, passivate defects, etc. In this study, we apply density functional theory (DFT) calculations to examine the electronic and optical properties of SnO2 when doped with members of the oxygen family, namely S, Se, and Te. By calculating defect formation energies, we find that S doping is energetically favourable in the oxygen substitutional position, whereas Se and Te prefer the Sn substitutional site. We show that S and Se substitutional doping leads to near gap states and can be an effective way to reduce the band gap, which results in an increased absorbance in the optical part of the spectrum, leading to improved photocatalytic activity, whereas Te doping results in several mid-gap states.
Τίτλος πηγής δημοσίευσης:	Materials (Basel, Switzerland)
Τόμος/Κεφάλαιο:	17
Τεύχος:	16
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Εφαρμοσμένη οπτική. Φωτονική[EN] Applied optics. Photonics
Λέξεις-Κλειδιά:	SnO2 density functional theory electronic properties optical properties
Κάτοχος πνευματικών δικαιωμάτων:	© 2024 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 στον εκδότη (link):	https://doi.org/10.3390/ma17163910
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο