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

doi:10.1002/open.202200047

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

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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 language	English
Article number	e202200047
Number of pages	14
Journal	ChemistryOpen
Volume	11
Issue number	8
DOIs	https://doi.org/10.1002/open.202200047
Publication status	Published - 23 Aug 2022

Bibliographical note

Funding Information:
Funding in the Lu lab was provided by the Fundamental Research Funds for the Central Univer-sities (2232021G-04), Shanghai Science and Technology Committee (19ZR1471100). M. A. A and M. I. appreciates the support of the Research Center for Advanced Materials Science at King Khalid University Saudi Arabia through research groups program under grant number KKU/RCAMS/22.

Funding Information:
Funding in the Lu lab was provided by the Fundamental Research Funds for the Central Univer‐sities (2232021G‐04), Shanghai Science and Technology Committee (19ZR1471100). M. A. A and M. I. appreciates the support of the Research Center for Advanced Materials Science at King Khalid University Saudi Arabia through research groups program under grant number KKU/RCAMS/22.

Publisher Copyright:
© 2022 The Authors. Published by Wiley-VCH GmbH.

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

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.",

author = "Khan, {Muhammad Usman} and Muhammad Imran and {ur Rehman}, {Muhammad Fayyaz} and Assiri, {Mohammed A} and Mashhadi, {Syed Muddasir Ali} and Safwan Akram and Changrui Lu",

note = "Funding Information: Funding in the Lu lab was provided by the Fundamental Research Funds for the Central Univer-sities (2232021G-04), Shanghai Science and Technology Committee (19ZR1471100). M. A. A and M. I. appreciates the support of the Research Center for Advanced Materials Science at King Khalid University Saudi Arabia through research groups program under grant number KKU/RCAMS/22. Funding Information: Funding in the Lu lab was provided by the Fundamental Research Funds for the Central Univer‐sities (2232021G‐04), Shanghai Science and Technology Committee (19ZR1471100). M. A. A and M. I. appreciates the support of the Research Center for Advanced Materials Science at King Khalid University Saudi Arabia through research groups program under grant number KKU/RCAMS/22. Publisher Copyright: {\textcopyright} 2022 The Authors. Published by Wiley-VCH GmbH.",

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AU - Assiri, Mohammed A

AU - Mashhadi, Syed Muddasir Ali

AU - Akram, Safwan

AU - Lu, Changrui

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PY - 2022/8/23

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N2 - 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.

AB - 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.

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

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