Impurity-related vibrational modes in a pentacene crystal

Volonakis, G; Tsetseris, L; Logothetidis, S

dc.contributor.author	Volonakis, G	en
dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Logothetidis, S	en
dc.date.accessioned	2014-03-01T01:35:51Z
dc.date.available	2014-03-01T01:35:51Z
dc.date.issued	2011	en
dc.identifier.issn	1286-0042	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/21216
dc.subject.classification	Physics, Applied	en
dc.subject.other	Atomic scale	en
dc.subject.other	Computational approach	en
dc.subject.other	Density-functional theory calculations	en
dc.subject.other	Effect of oxygen	en
dc.subject.other	Electronic device	en
dc.subject.other	Experimental data	en
dc.subject.other	First-principles	en
dc.subject.other	Hydrogen impurity	en
dc.subject.other	Impurities in	en
dc.subject.other	Impurity incorporation	en
dc.subject.other	Limiting factors	en
dc.subject.other	Modeling and optimization	en
dc.subject.other	Organic electronics	en
dc.subject.other	Organic semiconductor	en
dc.subject.other	Pentacene crystals	en
dc.subject.other	Pentacenes	en
dc.subject.other	Vibrational modes	en
dc.subject.other	Calculations	en
dc.subject.other	Density functional theory	en
dc.subject.other	Flexible electronics	en
dc.subject.other	Molecular crystals	en
dc.subject.other	Semiconducting organic compounds	en
dc.subject.other	Crystal impurities	en
dc.title	Impurity-related vibrational modes in a pentacene crystal	en
heal.type	journalArticle	en
heal.identifier.primary	10.1051/epjap/2011100423	en
heal.identifier.secondary	http://dx.doi.org/10.1051/epjap/2011100423	en
heal.identifier.secondary	23903	en
heal.language	English	en
heal.publicationDate	2011	en
heal.abstract	The presence of impurities in the molecular crystals of organic semiconductors is a key limiting factor for the performance of related electronic devices. For this reason, the atomic-scale details of impurity incorporation are important elements for modeling and optimization of organic electronic systems. In this article, we use first-principles density-functional theory calculations to describe the vibrational spectrum of typical impurity culprits in the prototype organic semiconductor pentacene. First, we validate the computational approach by comparing results on vibrational modes of impurity-free pentacene with available theoretical and experimental data. We then analyze the effect of oxygen, water, and hydrogen impurities on the modes of pentacene crystals. The results identify distinct impurity-related features which can help understand the evolution of impurities in pentacene samples. © EDP Sciences, 2011.	en
heal.publisher	CAMBRIDGE UNIV PRESS	en
heal.journalName	EPJ Applied Physics	en
dc.identifier.doi	10.1051/epjap/2011100423	en
dc.identifier.isi	ISI:000293786600015	en
dc.identifier.volume	55	en
dc.identifier.issue	2	en