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
Full text is not posted in this repository. Consult Related URLs below.
Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20170706-094846606
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: |
| ||||||||||||||||||||
ORCID: |
| ||||||||||||||||||||
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: |
| ||||||||||||||||||||
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 |
Repository Staff Only: item control page