Electron Mobility Analysis of Acene-Substituted Covalent Organic Frameworks
Research Mentor(s)
Dr. Tim Kowalczyk
Description
Covalent organic frameworks (COFs) are a class of organic materials forming characteristic 2D or 3D structures. They can be chemically tuned and functionalized to display a broad range of properties for various applications. 2D COFs are of particular interest for applications in energy and electronics, due to their electroactive nature when tuned with the right functional groups. Three structures, methylthiopentacene, phthalocyanine, and pentacenequinone were investigated for their electron mobility and electron-hole mobility properties via computational methods, using the software package Q-Chem. Meta statistics were generated to measure the relationship between the spatial arrangement of the structures and the computed electronic couplings. It was determined that electronic couplings are highest when two adjacent planes of a structure reside at an optimal angle. The structures were also found to display higher electron mobilities than electron-hole mobilities.
Document Type
Event
Start Date
May 2022
End Date
May 2022
Location
Carver Gym (Bellingham, Wash.)
Department
CSE - Chemistry
Genre/Form
student projects; posters
Type
Image
Rights
Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.
Language
English
Format
application/pdf
Electron Mobility Analysis of Acene-Substituted Covalent Organic Frameworks
Carver Gym (Bellingham, Wash.)
Covalent organic frameworks (COFs) are a class of organic materials forming characteristic 2D or 3D structures. They can be chemically tuned and functionalized to display a broad range of properties for various applications. 2D COFs are of particular interest for applications in energy and electronics, due to their electroactive nature when tuned with the right functional groups. Three structures, methylthiopentacene, phthalocyanine, and pentacenequinone were investigated for their electron mobility and electron-hole mobility properties via computational methods, using the software package Q-Chem. Meta statistics were generated to measure the relationship between the spatial arrangement of the structures and the computed electronic couplings. It was determined that electronic couplings are highest when two adjacent planes of a structure reside at an optimal angle. The structures were also found to display higher electron mobilities than electron-hole mobilities.