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Article
Acene-linked Covalent Organic Frameworks as Candidate Materials for Singlet Fission
Journal of Materials Chemistry A
  • Viktor Laszlo, Western Washington University
  • Tim Kowalczyk, Western Washington University
Document Type
Article
Publication Date
1-1-2016
Keywords
  • Covalent organic frameworks,
  • Singlet fission
Disciplines
Abstract

Two-dimensional covalent organic frameworks (COFs) are a versatile class of porous materials that can be tailored for solar energy conversion applications through the incorporation of organic chromophores as linker units. In this work we examine whether such COFs can be engineered to support singlet fission (SF), the generation of two triplet excitons from a single photoexcitation. We simulate the structural and electronic properties of a series of COFs possessing embedded polyacene linkers from benzene through pentacene. Detailed electronic structure calculations suggest that necessary conditions on the energy and electronic coupling for SF can be met with COF architectures closely related to those already synthetically achieved. Molecular dynamics simulations reveal that the embedded acenes preferentially adopt orientations at an angle relative to the COF plane at room temperature, modifying the energy levels and electronic couplings relative to their minimum energy conformations at 0 K. Charge mobility through the COFs is quantified as a function of the length of the embedded acene through application of a recently introduced charge transport index. Implications for the future design of porous materials supporting singlet fission are discussed.

DOI
10.1039/c6ta03708a
Subjects - Topical (LCSH)
Solar energy--Research; Solar cells
Genre/Form
articles
Type
Text
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.
Creative Commons License
Creative Commons Attribution-Noncommercial 3.0
Language
English
Format
application/pdf
Citation Information
Viktor Laszlo and Tim Kowalczyk. "Acene-linked Covalent Organic Frameworks as Candidate Materials for Singlet Fission" Journal of Materials Chemistry A Vol. 4 (2016) p. 10500 - 10507
Available at: http://works.bepress.com/tim-kowalczyk/32/