Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Vanadium and tantalum doping of tin dioxide: a theoretical study
Δημιουργός/Συγγραφέας:	Filippatos, Petros-Panagis Kelaidis, Nikolaos Vasilopoulou, Maria Chroneos, Alexander
Εκδότης:	Nature. Scientifc Reports
Ημερομηνία:	2023-11-28
Γλώσσα:	Αγγλικά
ISSN:	2045-2322
DOI:	10.1038/s41598-023-47383-3
Άλλο:	38016983
Περίληψη:	The increasing demand of efficient optoelectronic devices such as photovoltaics has created a great research interest in methods to manipulate the electronic and optical properties of all the layers of the device. Tin dioxide (SnO2), due to his charge transport capability, high stability and easy fabrication is the main electron transport layer in modern photovoltaics which have achieved a record efficiency. While the wide band gap of SnO2 makes it an effective electron transport layer, its potential for other energy applications such as photocatalysis is limited. To further improve is conductivity and reduce its bandgap, doping or co-doping with various elements has been proposed. In the present density functional theory (DFT) study, we focus on the investigation of vanadium (V) and tantalum (Ta) doped SnO2 both in the bulk and the surface. Here we focus on interstitial and substitutional doping aiming to leverage these modifications to enhance the density of states for energy application. These changes also have the potential to influence the optical properties of the material, such as absorption, and make SnO2 more versatile for photovoltaic and photocatalytic applications. The calculations show the formation of gap states near the band edges which are beneficial for the electron transition and in the case of Ta doping the lowest bandgap value is achieved. Interestingly, in the case of Ta interstitial, deep trap states are formed which depending of the application could be advantageous. Regarding the optical properties, we found that V doping significantly increases the refractive index of SnO2 while the absorption is generally improved in all the cases. Lastly, we investigate the electronic properties of the (110) surface of SnO2, and we discuss possible other applications due to surface doping. The present work highlights the importance of V and Ta doping for energy applications and sensor applications.
Τίτλος πηγής δημοσίευσης:	Scientific reports
Τόμος/Κεφάλαιο:	13
Τεύχος:	1
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics)
Λέξεις-Κλειδιά:	Vanadium Organic photovoltaics (OPVs) Density Functional Theory (DFT)
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10684489/pdf/41598_2023_Article_47383.pdf
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο