Evaluating Zn-Porphyrin-Based Near-IR-Sensitive Non-Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells

Muhammad Usman Khan, Muhammad Imran, Muhammad Fayyaz ur Rehman, Mohammed A Assiri, Syed Muddasir Ali Mashhadi, Safwan Akram, Changrui Lu

Research output: Contribution to journalArticlepeer-review

Abstract

Porphyrin-based non-fullerene acceptors (NFAs) have shown pronounced potential for assembling low-bandgap materials with near-infrared (NIR) characteristics. Herein, panchromatic-type porphyrin-based molecules (POR1–POR5) are proposed by modulating end-capped acceptors of a highly efficient porphyrin-based NFA PORTFIC(POR) for organic solar cells (OSCs). Quantum chemical structure-property relationship has been studied to discover photovoltaic and optoelectronic characteristics of POR1–POR5. Results show that optoelectronic properties of the POR1–POR5 are better in all aspects when compared with the reference POR. All proposed NFAs particularly POR5 proved to be the preferable porphyrin-based NIR sensitive NFA for OSCs applications owing to lower energy gap (1.56 eV), transition energy (1.11 eV), binding energy (Eb=0.986 eV), electron mobility (λe=0.007013Eh), hole mobility (λh=0.004686 Eh), high λmax=1116.27 nm and open-circuit voltage (Voc=1.96 V) values in contrast to the reference POR and other proposed NFAs. This quantum chemical insight provides sufficient evidence about excellent potential of the proposed porphyrin-based NIR sensitive NFA derivatives for their use in OSCs.
Original languageEnglish
Article numbere202200047
Number of pages14
JournalChemistryOpen
Volume11
Issue number8
DOIs
Publication statusPublished - 23 Aug 2022

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© 2022 The Authors. Published by Wiley-VCH GmbH.

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