Oxygen and water-related impurities in C60 crystals: A density-functional theory study

Tsetseris, L; Pantelides, ST

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Pantelides, ST	en
dc.date.accessioned	2014-03-01T01:34:03Z
dc.date.available	2014-03-01T01:34:03Z
dc.date.issued	2010	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20667
dc.subject	Density Function Theory	en
dc.subject	Water Relation	en
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	THIN-FILMS	en
dc.subject.other	PHOTOCARRIER DYNAMICS	en
dc.subject.other	DIMERS C-120	en
dc.subject.other	C60	en
dc.subject.other	INTERCALATION	en
dc.subject.other	ENERGY	en
dc.subject.other	C120O	en
dc.subject.other	PHOTOCONDUCTIVITY	en
dc.subject.other	TEMPERATURE	en
dc.subject.other	RESISTIVITY	en
dc.title	Oxygen and water-related impurities in C60 crystals: A density-functional theory study	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.82.045201	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.82.045201	en
heal.identifier.secondary	045201	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	Despite the importance of impurity effects for the use of the prototype organic semiconductor C60 in modern electronics, the atomic-scale mechanisms which underlie several key oxygen-induced modifications of C60 crystal properties remain elusive. Here we use first-principles calculations to address varying, and, in cases, seemingly conflicting experimental data on oxygen or water incorporation in crystalline C60. We clarify the role of several oxygen- and water-related configurations, including spin-polarized physisorbed structures, chemisorbed geometries, and polymer precursors, in the creation of deep traps, shallow traps, or resonances. The role of annealing is thus clarified in producing a hierarchy of impurity-related effects in C60. © 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.82.045201	en
dc.identifier.isi	ISI:000279545500001	en
dc.identifier.volume	82	en
dc.identifier.issue	4	en