Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Defect processes in F and Cl doped anatase TiO2
Δημιουργός/Συγγραφέας:	Filippatos P.-P. Kelaidis N. Vasilopoulou M. Davazoglou D. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Chroneos A.
Εκδότης:	Nature Research
Ημερομηνία:	2019
Γλώσσα:	Αγγλικά
ISSN:	2045-2322
DOI:	10.1038/s41598-019-55518-8
Άλλο:	PubMed ID: 31882587
Περίληψη:	Titanium dioxide represents one of the most widely studied transition metal oxides due to its high chemical stability, non-toxicity, abundance, electron transport capability in many classes of optoelectronic devices and excellent photocatalytic properties. Nevertheless, the wide bang gap of pristine oxide reduces its electron transport ability and photocatalytic activity. Doping with halides and other elements has been proven an efficient defect engineering strategy in order to reduce the band gap and maximize the photocatalytic activity. In the present study, we apply Density Functional Theory to investigate the influence of fluorine and chlorine doping on the electronic properties of TiO2. Furthermore, we present a complete investigation of spin polarized density functional theory of the (001) surface doped with F and Cl in order to elaborate changes in the electronic structure and compare them with the bulk TiO2.
Τίτλος πηγής δημοσίευσης:	Scientific Reports
Τόμος/Κεφάλαιο:	9
Τεύχος:	1
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2019, The Author(s).
Όροι και προϋποθέσεις δικαιωμάτων:	All Open Access, Gold, Green
Σημειώσεις:	MIS 5002409, MIS 5002772, NSRF 2014–2020; Leukemia Research Foundation, LRF; European Commission, EU; European Regional Development Fund, FEDER 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 N.N.L. acknowledge support by the projects “Advanced Materials and Devices” (MIS 5002409) and “National Infrastructure in Nanotechnology, Advanced Materials and Micro - / Nanoelectronics” (MIS 5002772), funded by the Operational Programme “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014–2020), co-financed by Greece and the European Union (European Regional Development Fund).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο