Configurations, electronic properties, and diffusion of carbon and nitrogen dopants in rutile TiO2: A density functional theory study

Tsetseris, L

dc.contributor.author	Tsetseris, L	en
dc.date.accessioned	2014-03-01T01:35:27Z
dc.date.available	2014-03-01T01:35:27Z
dc.date.issued	2011	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21055
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	VISIBLE-LIGHT PHOTOCATALYSIS	en
dc.subject.other	AUGMENTED-WAVE METHOD	en
dc.subject.other	TITANIUM-DIOXIDE	en
dc.subject.other	DOPED TIO2	en
dc.subject.other	BAND-GAP	en
dc.subject.other	DEFECT FORMATION	en
dc.subject.other	MOS DEVICES	en
dc.subject.other	HYDROGEN	en
dc.subject.other	ANATASE	en
dc.subject.other	PHOTOACTIVITY	en
dc.title	Configurations, electronic properties, and diffusion of carbon and nitrogen dopants in rutile TiO2: A density functional theory study	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.84.165201	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.84.165201	en
heal.identifier.secondary	165201	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	Doping of TiO2 with nonmetal atoms is known to improve the photoconversion efficiency of the material. Here, we use first-principles calculations to describe the atomic-scale details of migration and configurational changes of typical dopants and oxygen-related native defects in rutile TiO2. The complex pathways for transformations of carbon and nitrogen dopants include structures, which, though very close in energy, have different effects on the electronic properties of the host system in terms of impurity-related gap states. We also find that, because of relatively low diffusion barriers, moderate annealing can activate the migration of impurities and native defects and lead to defect-induced transformations of dopants. Overall, the results are relevant to the dynamics of C and N dopants in rutile TiO2 and to the performance of the material in photocatalytic and photovoltaic applications. © 2011 American Physical Society.	en
heal.publisher	AMER PHYSICAL SOC	en
heal.journalName	Physical Review B - Condensed Matter and Materials Physics	en
dc.identifier.doi	10.1103/PhysRevB.84.165201	en
dc.identifier.isi	ISI:000295487200002	en
dc.identifier.volume	84	en
dc.identifier.issue	16	en