Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential

Journal article


Publication Details

Author(s): Kriebel M, Sharapa D, Clark T
Journal: Journal of Chemical Theory and Computation
Publisher: AMER CHEMICAL SOC
Publication year: 2017
Volume: 13
Journal issue: 12
Pages range: 6308-6316
ISSN: 1549-9618


Abstract

An additional charge carrier described as its wave function is propagated in imaginary time using stepwise matrix multiplication and a correction to ensure that the simulation is norm-conserving. The propagation Hamilton operator uses the local ionization energy of a rubrene single crystal, calculated with semiempirical molecular orbital theory, as an external potential for holes to model the interaction with the underlying molecular structure. Virtual electrodes are modeled by setting the potentials in the appropriate areas to constant values with the difference corresponding to the source-drain voltage. Although imaginary time cannot be interpreted directly as time, the simulated gate-dependent imaginary transfer rate is in acceptable qualitative agreement with the experimentally measured gate-dependent hole-transfer rate through a rubrene single crystal.


FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Kriebel, Maximilian
Computer-Chemie-Centrum
Sharapa, Dmytro
Computer-Chemie-Centrum


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Kriebel, M., Sharapa, D., & Clark, T. (2017). Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential. Journal of Chemical Theory and Computation, 13(12), 6308-6316. https://dx.doi.org/10.1021/acs.jctc.7b00568

MLA:
Kriebel, Maximilian, Dmytro Sharapa, and Timothy Clark. "Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential." Journal of Chemical Theory and Computation 13.12 (2017): 6308-6316.

BibTeX: 

Last updated on 2018-14-12 at 08:38