Evaluating Zn‐Porphyrin‐Based Near‐IR‐Sensitive Non‐Fullerene Acceptors for Efficient Panchromatic Organic Solar Cells. Issue 8 (23rd August 2022)

• Record Type: Journal Article
• Authors: Khan, Muhammad Usman; Imran., Muhammad; Rehman, Muhammad Fayyaz ur; Assiri, Mohammed A.; Mashhadi, Syed Muddassir Ali; Akram, Muhammad Safwan; Lu, Changrui
• Is Part Of: ChemistryOpen. Volume 11:Issue 8(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-08-23
• Subjects: DFT -- Near-infrared sensitive -- Non-fullerene Acceptors -- Organic solar cells -- Porphyrins; Chemistry -- Periodicals; 540; 540.5
• DOI: 10.1002/open.202200047
• Languages: English
• ISSNs: 2191-1363

Abstract

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 =0.007013 Eh ), 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. Abstract : Panchromatic‐type porphyrin‐based novel molecules are proposed by modulating end‐capped acceptor groups of a recently reported highly efficient porphyrin‐based non‐fullerene acceptor (NFA) with the motive of suggesting new near‐infrared (NIR) sensitive, low‐bandgap materials for organic solar cell (OSC) applications. A detailed DFT and TDDFT assisted structure‐property relationship has been studied to discover photovoltaic, photophysical and electronic characteristics of proposed molecules. The optoelectronic properties of the proposed molecules are found better in almost all aspects when compared with the reference molecule. This quantum chemical insight provides sufficient evidence about excellent potential of the proposed porphyrin‐based NIR sensitive NFA derivatives for their use in organic solar cells.