Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors

Investigation of geometric and electronic structure properties

Sharon E. Koh, Chad Risko, Demetrio A. Da Silva Filho, Ohyun Kwon, Antonio Facchetti, Jean Luc Brédas, Tobin J Marks, Mark A Ratner

Research output: Contribution to journalArticle

100 Citations (Scopus)

Abstract

A theoretical study using density functional theory is undertaken to gain insight into how the structural, electronic, and electron-transfer characteristics of three Fluoroarene-oligothiophene semiconductors influence the preferred transport of electrons versus holes in field-effect transistor applications. The intermolecular electronic coupling interactions are analyzed through both a simplified energy-splitting in dimer (ESID) model and as a function of the entire dimer Hamiltonian in order to understand the impact of site energy differences; our results indicate that these differences are generally negligible for the series and, hence, use of the ESID model is valid. In addition, we also investigate the reduction and oxidation processes to understand the magnitudes of the intramolecular reorganization energy for the charge-hopping process and expected barrier heights for electron and hole injection into these materials. From the electronic coupling and intramolecular reorganization energies, estimates of the nearest-neighbor electron-transfer hopping rate constant for electrons are obtained. The ionization energetics suggest favored electron injection for the system with perfluoroarene groups at the end of the thiophene core, in agreement with experiments. The combined analyses of the electron-transfer properties and ionization processes suggest possible ambipolar behavior for these materials under favorable device conditions.

Original languageEnglish
Pages (from-to)332-340
Number of pages9
JournalAdvanced Functional Materials
Volume18
Issue number2
DOIs
Publication statusPublished - Jan 24 2008

Fingerprint

Electronic structure
Semiconductor materials
electronic structure
Electrons
electron transfer
Dimers
dimers
electrons
Ionization
electronics
energy
injection
ionization
Hamiltonians
Thiophenes
thiophenes
Electron injection
Thiophene
Field effect transistors
field effect transistors

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Science(all)
  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)

Cite this

Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors : Investigation of geometric and electronic structure properties. / Koh, Sharon E.; Risko, Chad; Da Silva Filho, Demetrio A.; Kwon, Ohyun; Facchetti, Antonio; Brédas, Jean Luc; Marks, Tobin J; Ratner, Mark A.

In: Advanced Functional Materials, Vol. 18, No. 2, 24.01.2008, p. 332-340.

Research output: Contribution to journalArticle

Koh, Sharon E. ; Risko, Chad ; Da Silva Filho, Demetrio A. ; Kwon, Ohyun ; Facchetti, Antonio ; Brédas, Jean Luc ; Marks, Tobin J ; Ratner, Mark A. / Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors : Investigation of geometric and electronic structure properties. In: Advanced Functional Materials. 2008 ; Vol. 18, No. 2. pp. 332-340.
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