Author ORCID Identifier
Date Available
4-17-2020
Year of Publication
2020
Degree Name
Doctor of Philosophy (PhD)
Document Type
Doctoral Dissertation
College
Arts and Sciences
Department/School/Program
Chemistry
First Advisor
Dr. John Anthony
Second Advisor
Dr. Chad Risko
Abstract
While optoelectronic devices built from organic semiconductors (OSC) continue to find their way into the commercial landscape, there remain numerous challenges to overcome to supplant traditional semiconductors in many technologies. Chief among these are low performance metrics relative to devices with conventional semiconductors and device stability. In order to overcome these challenges, a wide range of new OSC and processing technologies have been developed. However, there remains limited fundamental understanding of the relationship between molecular structure, packing in the solid state, and the resulting materials properties. Here, we make use of multiscale molecular models and utilize classical all-atom molecular dynamic (MD) simulations and quantum-chemical density functional theory (DFT) to explore the molecular structure-function relationships. Our results have provided distinctive insights into how the chemistries and processing of the OSC impact the material characteristics.
Digital Object Identifier (DOI)
https://doi.org/10.13023/etd.2020.240
Recommended Citation
Li, Shi, "Multiscale Modeling of Structure-Function Relationships of Organic Semiconductors" (2020). Theses and Dissertations--Chemistry. 124.
https://uknowledge.uky.edu/chemistry_etds/124
