Stability and dynamics of carbon and nitrogen dopants in anatase TiO2: A density functional theory study

Tsetseris, L

dc.contributor.author	Tsetseris, L	en
dc.date.accessioned	2014-03-01T01:34:38Z
dc.date.available	2014-03-01T01:34:38Z
dc.date.issued	2010	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20785
dc.subject	Density Function Theory	en
dc.subject	Nitrogen	en
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	AUGMENTED-WAVE METHOD	en
dc.subject.other	TITANIUM-DIOXIDE	en
dc.subject.other	VISIBLE-LIGHT	en
dc.subject.other	DOPED TIO2	en
dc.subject.other	BAND-GAP	en
dc.subject.other	PHOTOCATALYSIS	en
dc.subject.other	WATER	en
dc.subject.other	ENERGY	en
dc.subject.other	RUTILE	en
dc.title	Stability and dynamics of carbon and nitrogen dopants in anatase TiO2: A density functional theory study	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.81.165205	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.81.165205	en
heal.identifier.secondary	165205	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	The properties of carbon- and nitrogen-doped anatase TiO2, a renowned photocatalyst, depend strongly on the atomic-scale details of dopant incorporation and dynamics. Here we identify with ab initio calculations stable structures of C dopants in TiO2 that differ from previous theoretical predictions. We also describe the evolution of dopants and point defects in terms of diffusion barriers and defect complex formation. In particular, we study processes that allow dopants and oxygen native defects to migrate and initiate dopant transformations. The results reveal a range of growth and annealing conditions that can create, shift, or annihilate levels in the TiO2 band gap, altering significantly its catalytic activity. © 2010 The 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.81.165205	en
dc.identifier.isi	ISI:000277217200052	en
dc.identifier.volume	81	en
dc.identifier.issue	16	en