Kriebel M, Sharapa D, Clark T (2017)
Publication Status: Published
Publication Type: Journal article
Publication year: 2017
Publisher: AMER CHEMICAL SOC
Book Volume: 13
Pages Range: 6308-6316
Journal Issue: 12
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.
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://doi.org/10.1021/acs.jctc.7b00568
MLA:
Kriebel, Maximilian, Dmitry 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.
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