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Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations

Deng, Wei-Qiao and Goddard, William A., III (2004) Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations. Journal of Physical Chemistry B, 108 (25). pp. 8614-8621. ISSN 1520-6106. doi:10.1021/jp0495848. https://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606

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Abstract

We estimate the hole mobility for oligoacene crystals using quantum mechanics (QM) to calculate the reorganization energy and electron-transfer coupling matrix elements and molecular dynamics (MD) to do the thermal averaging. Using an incoherent transport model we calculate a hole mobility of 6.5 cm_2/(V s) for pentacene crystals at 300 K. This can be compared to recent experimental results of 5 cm^2/(V s). However, we find that an alternative packing into the crystal could lead to a hole mobility of 15.2 cm^2/(V s). This suggests that current materials might still be improved by a factor of ∼3. Such calculations might be useful for finding solid-state structures that would increase the hole mobility for use in high-performance molecular devices.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp0495848DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp0495848PublisherArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2004 American Chemical Society. Received 29 January 2004. Published online 2 June 2004. Published in print 1 June 2004. We thank Dr. Terry Smith (3M Corp.) for suggesting this as an interesting problem, and we thank 3M for a gift that helped support this work. This research was also supported partly by funds from the NSF S&T Center for Photonics (Larry Dalton, U. Washington). The computational facilities were provided by DURIP grants from ARO and ONR. The facilities of the Materials and Process Simulation Center are also supported by ONR, DOE (ASC, FETL), NSF, MURI-ARO, MURI-ONR, General Motors, ChevronTexaco, Seiko-Epson, Beckman Institute, and Asahi Kasei.
Funders:
Funding AgencyGrant Number
Army Research Office (AROUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFUNSPECIFIED
General MotorsUNSPECIFIED
ChevronTexacoUNSPECIFIED
Seiko-EpsonUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Asahi KaseiUNSPECIFIED
Issue or Number:25
DOI:10.1021/jp0495848
Record Number:CaltechAUTHORS:20170706-094846606
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606
Official Citation:Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations Wei-Qiao Deng and William A. Goddard III The Journal of Physical Chemistry B 2004 108 (25), 8614-8621 DOI: 10.1021/jp0495848
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:78800
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Jul 2017 22:02
Last Modified:15 Nov 2021 17:43

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