Structure-Function Relations Underlying Charge Transfer In Organic Photovoltaic Systems

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dc.contributor.advisorCheung, Margaret S.
dc.contributor.committeeMemberBittner, Eric R.
dc.contributor.committeeMemberChen, Shuo
dc.contributor.committeeMemberHosur, Pavan
dc.contributor.committeeMemberVarghese, Oomman K.
dc.creatorTinnin, Jacob
dc.creator.orcid0000-0003-4083-6702
dc.date.accessioned2022-06-17T21:51:02Z
dc.date.createdDecember 2021
dc.date.issued2021-12
dc.date.submittedDecember 2021
dc.date.updated2022-06-17T21:51:03Z
dc.description.abstractOrganic photovoltaics (OPV) is an emerging solar cell technology with great potential advantages such as low-cost manufacturing, transparency, and solution processability. However, the performance of OPV devices is still prohibitively low, requiring a better understanding of the impact of molecular-level morphology on OPV function. This is challenging as OPV systems can have complex electronic structures and molecular morphologies. Here I show how a combination of scientific methods, for which I led the development, accurately measured CT at these different levels. In Chapter 1, I provide background information on organic solar cells as well as on some of the methods used to study them. Next, in Chapter 2, I detail the results of applying these methods to the SubPC/C60 system. The explicit treatment of solvent molecules identified a new type of molecular geometry and improves on the rate estimates given in past literature. Chapter 3 features the new open-source software CTRAMER which is a modular combination of state-of-the-art computational methods from molecular dynamics, electronic structure, and transition-rate theory. Finally, Chapter 4 covers how applying CTRAMER and physics-guided machine learning to the DBP/C70 system showed that the condensed phase stabilizes a wide variety of geometries, each with unique charge transfer characteristics. These results show the importance of accounting for explicit environmental effects when studying charge transfer in organic solar cells. Furthermore, in both systems studied, simulations showed that the interface is dominated by sub-optimal geometries as well as the clear link between molecular morphology and charge transfer performance. These findings should guide the future design and manufacture of organic solar cells.
dc.description.departmentPhysics, Department of
dc.format.digitalOriginborn digital
dc.format.mimetypeapplication/pdf
dc.identifier.citationPortions of this document appear in: Tinnin J, et al. Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C60 Organic Photovoltaic System. Phys Rev Appl 13, 11 (2020); and in: Tinnin J, et al. CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials. The Journal of Chemical Physics 154, 214108 (2021).
dc.identifier.urihttps://hdl.handle.net/10657/9268
dc.language.isoeng
dc.rightsThe author of this work is the copyright owner. UH Libraries and the Texas Digital Library have their permission to store and provide access to this work. UH Libraries has secured permission to reproduce any and all previously published materials contained in the work. Further transmission, reproduction, or presentation of this work is prohibited except with permission of the author(s).
dc.subjectOPVs, CTRAMER, Charge Transfer
dc.titleStructure-Function Relations Underlying Charge Transfer In Organic Photovoltaic Systems
dc.type.dcmiText
dc.type.genreThesis
dcterms.accessRightsThe full text of this item is not available at this time because the student has placed this item under an embargo for a period of time. The Libraries are not authorized to provide a copy of this work during the embargo period.
local.embargo.lift2023-12-01
local.embargo.terms2023-12-01
thesis.degree.collegeCollege of Natural Sciences and Mathematics
thesis.degree.departmentPhysics, Department of
thesis.degree.disciplinePhysics
thesis.degree.grantorUniversity of Houston
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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