Modification of the electronic properties of rubrene crystals by water and oxygen-related species

Tsetseris, L; Pantelides, S

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Pantelides, S	en
dc.date.accessioned	2014-03-01T01:58:00Z
dc.date.available	2014-03-01T01:58:00Z
dc.date.issued	2009	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28588
dc.subject	Density Function Theory	en
dc.subject	Electronic Properties	en
dc.subject	First Principle	en
dc.subject	Organic Semiconductors	en
dc.title	Modification of the electronic properties of rubrene crystals by water and oxygen-related species	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.orgel.2008.12.009	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.orgel.2008.12.009	en
heal.publicationDate	2009	en
heal.abstract	The presence of impurities in organic semiconductors is an important limitation for the performance of related devices. Here, we investigate with density-functional theory calculations the effect of water and oxygen-related species on the properties of the prototype system of rubrene, the current record-holder organic semiconductor in terms of carrier mobilities. We identify the most stable impurity structures, with species in	en
heal.journalName	Organic Electronics	en
dc.identifier.doi	10.1016/j.orgel.2008.12.009	en