Predictions of Hole Mobilities in Oligoacene Organic Semiconductors from Quantum Mechanical Calculations
- Creators
- Deng, Wei-Qiao
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Goddard, William A., III
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.
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.Additional details
- Eprint ID
- 78800
- Resolver ID
- CaltechAUTHORS:20170706-094846606
- Army Research Office (ARO
- Office of Naval Research (ONR)
- Department of Energy (DOE)
- NSF
- General Motors
- ChevronTexaco
- Seiko-Epson
- Caltech Beckman Institute
- Asahi Kasei
- Created
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2017-07-06Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field