Title:
Theoretical characterization of charge transport in organic molecular crystals

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dc.contributor.advisor Brédas, Jean-Luc
dc.contributor.author Sánchez-Carrera, Roel S. en_US
dc.contributor.committeeMember Kippelen, Bernard
dc.contributor.committeeMember Marder, Seth
dc.contributor.committeeMember Sherrill, David
dc.contributor.committeeMember Whetten, Robert
dc.contributor.department Chemistry and Biochemistry en_US
dc.date.accessioned 2009-01-22T15:47:33Z
dc.date.available 2009-01-22T15:47:33Z
dc.date.issued 2008-08-25 en_US
dc.description.abstract In this thesis, a first-principles methodology to investigate the impact of electron-phonon interactions on the charge-carrier mobilities in organic molecular crystals has been developed. Well-known organic materials such as oligoacene and oligothienoacene derivatives were studied in detail. The nature of the intramolecular vibronic coupling in oligoacenes and oligothienoacenes was studied using an approach that combines high-resolution gas-phase photo-electron spectroscopy measurements with first-principles quantum-mechanical calculations. The electron interactions with optical phonons in oligoacene single crystals were investigated using both density functional theory and empirical force field methods. The low-frequency optical modes are found to play a significant role in dictating the temperature dependence of the charge-transport properties in the oligoacene crystals. The microscopic charge-transport parameters in the pentathienoacene, 1,4-diiodobenzene, and 2,6-diiodo-dithieno[3,2-<i>b</i>:2',3'-<i>d</i>]thiophene crystals were also investigated. It was found that the intrinsic charge transport properties in the pentathienoacene crystal might be higher than that in two benchmark high-mobility organic crystals, i.e., pentacene and sexithienyl. For 1,4-diiodobenzene crystal, a detailed quantum-mechanical study indicated that its high mobility is primarily associated with the iodine atoms. In the 2,6-diiododithieno[3,2-<i>b</i>:2',3'-<i>d</i>]thiophene crystal, the main source of electronic interactions were found along the π-stacking direction. For negatively charged carriers, the halogen-functionalized molecular crystals show a very large polaron binding energy, which suggests significantly low charge-transport mobility for electrons. en_US
dc.description.degree Ph.D. en_US
dc.identifier.uri http://hdl.handle.net/1853/26579
dc.publisher Georgia Institute of Technology en_US
dc.subject Electron-phonon coupling en_US
dc.subject Charge transport en_US
dc.subject Organic molecular crystals en_US
dc.subject Electronic coupling en_US
dc.subject Organic electronics en_US
dc.subject Charge-carrier mobilities en_US
dc.subject.lcsh Charge transfer
dc.subject.lcsh Molecular crystals
dc.subject.lcsh Organic compounds
dc.subject.lcsh Organic semiconductors
dc.subject.lcsh Electron-phonon interactions
dc.title Theoretical characterization of charge transport in organic molecular crystals en_US
dc.type Text
dc.type.genre Dissertation
dspace.entity.type Publication
local.contributor.advisor Brédas, Jean-Luc
local.contributor.corporatename School of Chemistry and Biochemistry
local.contributor.corporatename College of Sciences
relation.isAdvisorOfPublication 4d846669-7bb3-480a-8267-9b1cd9ff38d2
relation.isOrgUnitOfPublication f1725b93-3ab8-4c47-a4c3-3596c03d6f1e
relation.isOrgUnitOfPublication 85042be6-2d68-4e07-b384-e1f908fae48a
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