Cart
Article
Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene
Full Text HTML
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Georgia Institute of Technology.
, ‡University of Cambridge.
, #Present address: Research and Technology Center North America, Robert Bosch LLC, Cambridge, MA 02142.
, §Present address: Department of Physics, The Ohio State University at Newark, Newark, OH 43055.
Section:Abstract
A key feature of organic π-conjugated materials is the strong connection between their electronic and geometric structures. In particular, it has been recently demonstrated that nonlocal electron−vibration (electron−phonon) interactions, which are related to the modulation of the electronic couplings (transfer integrals) between adjacent molecules by lattice vibrations, play an important role in the charge-transport properties of organic semiconductors. Here, we use density functional theory calculations and molecular mechanics simulations to estimate the strength of these nonlocal electron−vibration couplings in oligoacene crystals as a function of molecular size from naphthalene through pentacene. The effect of each optical vibrational mode on the electronic couplings is evaluated quantitatively. The results point to a very strong coupling to both intermolecular vibrational modes and intramolecular (including high-frequency) modes in all studied systems. Importantly, our results underline that the amount of relaxation energy associated with nonlocal electron−phonon coupling decreases as the size of the molecule increases. This work establishes an original relationship between chemical structure and nonlocal vibrational coupling in the description of charge transport in organic semiconductor crystals.
Citing Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 6 ACS Journal articles (5 most recent appear below).
Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations
Yuanping Yi, Lingyun Zhu, and Jean-Luc BrédasThe Journal of Physical Chemistry C2012 Article ASAPCharge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations
Yuanping Yi, Lingyun Zhu, and Jean-Luc BrédasThe Journal of Physical Chemistry C2012 Article ASAPThe charge-transport parameters in a series of naphthodithiophene (NDT) and anthradithiophene (ADT) derivatives are investigated by means of density functional theory and molecular dynamics calculations. In the case of unsubstituted and alkylated NDT and ...
Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals
Lingyun Zhu, Yuanping Yi, Yuan Li, Eung-Gun Kim, Veaceslav Coropceanu, and Jean-Luc BrédasJournal of the American Chemical Society2012 134 (4), 2340-2347Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals
Lingyun Zhu, Yuanping Yi, Yuan Li, Eung-Gun Kim, Veaceslav Coropceanu, and Jean-Luc BrédasJournal of the American Chemical Society2012 134 (4), 2340-2347We have used density functional theory calculations and mixed quantum/classical dynamics simulations to study the electronic structure and charge-transport properties of three representative mixed-stack charge-transfer crystals, DBTTF–TCNQ, DMQtT–F4TCNQ, ...
Thiophene-Fused Tetracene Diimide with Low Band Gap and Ambipolar Behavior
Qun Ye, Jingjing Chang, Kuo-Wei Huang, and Chunyan ChiOrganic Letters2011 13 (22), 5960-5963Thiophene-Fused Tetracene Diimide with Low Band Gap and Ambipolar Behavior
Qun Ye, Jingjing Chang, Kuo-Wei Huang, and Chunyan ChiOrganic Letters2011 13 (22), 5960-5963The first tetracene diimide derivative fused with four thiophene rings, TT-TDI, was synthesized by an FeCl3 mediated oxidative cyclodehydrogenation reaction. TT-TDI exhibited a low band gap of 1.52 eV and amphoteric redox behavior. TT-TDI also showed a ...
Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters
Tamika A. Madison and Geoffrey R. HutchisonThe Journal of Physical Chemistry C2011 Article ASAPEffects of Charge Localization on the Orbital Energies of Bithiophene Clusters
Tamika A. Madison and Geoffrey R. HutchisonThe Journal of Physical Chemistry C2011 Article ASAPStandard and constrained density functional theory calculations were used to study the degree of charge localization in positively charged bithiophene clusters. Although polarization effects due to the crystalline environment are known, many charge-...
Accurate Intermolecular Potentials with Physically Grounded Electrostatics
Maxim Tafipolsky and Bernd EngelsJournal of Chemical Theory and Computation2011 7 (6), 1791-1803Accurate Intermolecular Potentials with Physically Grounded Electrostatics
Maxim Tafipolsky and Bernd EngelsJournal of Chemical Theory and Computation2011 7 (6), 1791-1803A strategy is proposed to include the missing charge penetration energy term directly into a force field using a sum over pairwise electrostatic energies between spherical atoms as originally suggested by Spackman. This important contribution to the ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Published In Issue October 20, 2010
- Article ASAPSeptember 24, 2010
- Received: May 12, 2010
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
