Charge transport theory as applied to flexible organic materials: A computational analysis.

摘要

In the past decade, organic materials have been intensely investigated for use in electronic devices for applications ranging from LEDs and optics, to use as transistors. The work presented herein is a computational study to further understand hole mobility in organic materials by application of Marcus-Hush hop-rate theory. All methods used in this research are derived from the approach as described by Deng and Goddard [Deng, and Goddard, J. Phys. Chem. B. 2004, 108, 8614-8621], expanded to approximate the effects of differing conditions, such as thermal disorder, thermal expansion, and the presence of a defect. The bulk of this research was performed involving simple oligoacene species, naphthalene, anthracene, tetracene, and pentacene. All results reported are in good agreement with experimental values. The third research chapter of this manuscript includes a study of rotaxane systems, which have great potential for use in electronic devices, notably since a [2] rotaxane with two distinct binding sites is by virtue a binary system, giving rise to the basis of using molecules as data bits.