MULTISCALE MODELING OF THE THERMOMECHANICAL BEHAVIOR OF POLYMERIC AND MOLECULAR ORGANIC SEMICONDUCTORS

Author

• Kehinde H. Fagbohungbe, University of KentuckyFollow

Author ORCID Identifier

https://orcid.org/0000-0002-1148-7884

Date Available

8-14-2026

Year of Publication

2026

Document Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

College

Arts and Sciences

Department/School/Program

Chemistry

Faculty

Chad Risko

Faculty

Kenneth Graham

Abstract

Organic semiconductors, derived from π-conjugated polymers and molecules, enable the development of deformable, stretchable and flexible electronics due to their tunable redox, optical, electronic and mechanical properties. However, an informed understanding of how multi-scale morphological characteristics of the polymeric and molecular semiconductors influence bulk properties that contribute to electronic and optical performance, especially under operational thermal and mechanical stresses, remains incomplete. This lack of understanding poses a challenge to scalability and commercialization of organic electronics. This dissertation develops and deploys computational modeling approaches, particularly atomistic molecular dynamics (MD) simulations, to investigate the multiscale morphological behavior of these synthetic semiconducting materials in the context of thermomechanical stability. Herein, electron-donating π-conjugated polymers and electron-accepting molecules—systems that are used in combination to develop bulk heterojunction (BHJ) organic semiconductors—are modeled as their neat phases and as blends to elucidate expectations regarding their thermomechanical behavior as they traverse operational thermal and mechanical processes. By systematically modeling these organic semiconductors over time and length scales that approach experiments, this dissertation fits into the larger quest for how local (or long-range) molecular morphology, beginning from molecular structural compositions, dictate thermomechanical behavior, thus providing valuable design and processing principles in the bid for electronically efficient, mechanically robust and manufacture-scale organic electronics.

Digital Object Identifier (DOI)

https://doi.org/10.13023/etd.2026.412

Archival?

Archival

Funding Information

The work reported in this dissertation was supported in part by the Office of Naval Research (ONR) through award number N00014-22-1-2179. Supercomputing resources for the simulations were provided by the Department of Defense (DoD) through the DoD High Performance Computing Modernization Program (HPCMP; Project No. ONRDC40433481) and by the University of Kentucky Information Technology Department and Center for Computational Sciences (CCS).

Recommended Citation

Fagbohungbe, Kehinde H., "MULTISCALE MODELING OF THE THERMOMECHANICAL BEHAVIOR OF POLYMERIC AND MOLECULAR ORGANIC SEMICONDUCTORS" (2026). University of Kentucky Doctoral Dissertations. 875.
https://uknowledge.uky.edu/gradschool_diss/875