Intermolecular bridges and carrier traps in defective C60 crystals

Tsetseris, L; Pantelides, ST

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Pantelides, ST	en
dc.date.accessioned	2014-03-01T01:35:53Z
dc.date.available	2014-03-01T01:35:53Z
dc.date.issued	2011	en
dc.identifier.issn	1098-0121	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21236
dc.subject.classification	Physics, Condensed Matter	en
dc.subject.other	MOLECULAR-DYNAMICS	en
dc.subject.other	FULLERENE DIMERS	en
dc.subject.other	SOLAR-CELLS	en
dc.subject.other	AB-INITIO	en
dc.subject.other	CARBON	en
dc.subject.other	FILMS	en
dc.subject.other	C-119	en
dc.subject.other	HYDROGEN	en
dc.subject.other	C-121	en
dc.subject.other	MECHANISMS	en
dc.title	Intermolecular bridges and carrier traps in defective C60 crystals	en
heal.type	journalArticle	en
heal.identifier.primary	10.1103/PhysRevB.84.195202	en
heal.identifier.secondary	http://dx.doi.org/10.1103/PhysRevB.84.195202	en
heal.identifier.secondary	195202	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	Native point defects affect the physical properties of electronic materials and related devices. Here we employ first-principles calculations to address the role of vacancies and self-interstitials in the widely used organic semiconductor C60. We find that several stable defect configurations introduce levels in the energy-band gap of C60 fullerite crystals, creating traps for charge carriers. We also find that while certain metastable point-defect structures bear finite magnetic moments, the lowest-energy defect geometries are nonmagnetic. As a result, point defects may play only a secondary role in the appearance of magnetism in irradiated C60 samples. © 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.84.195202	en
dc.identifier.isi	ISI:000296865900004	en
dc.identifier.volume	84	en
dc.identifier.issue	19	en