Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

Abstract The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and poll...

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Autores principales:	Muhammad Khalid, Muhammad Usman Khan, Eisha-tul -Razia, Zahid Shafiq, Mohammed Mujahid Alam, Muhammad Imran, Muhammad Safwan Akram
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/017423baf2764a408f05cf5a36595731
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spelling	oai:doaj.org-article:017423baf2764a408f05cf5a365957312021-12-02T18:37:10ZExploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds10.1038/s41598-021-99254-42045-2322https://doaj.org/article/017423baf2764a408f05cf5a365957312021-10-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-99254-4https://doaj.org/toc/2045-2322Abstract The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (TPDR) and have utilized for rational designing of non-fullerene chromophores (TPD1–TPD6) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that TPD5 had the least ΔE (1.71 eV) with highest maximum absorption (λ max ) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of TPD1–TPD6 hinted at credible electron transportation due to the lower values of λ e than λ h . Furthermore, open circuit voltage (Voc) values showed similar amplitude for all compounds including parent chromophore, except TPD4 and TPD5 compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices.Muhammad KhalidMuhammad Usman KhanEisha-tul -RaziaZahid ShafiqMohammed Mujahid AlamMuhammad ImranMuhammad Safwan AkramNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muhammad Khalid Muhammad Usman Khan Eisha-tul -Razia Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Muhammad Safwan Akram Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
description	Abstract The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (TPDR) and have utilized for rational designing of non-fullerene chromophores (TPD1–TPD6) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that TPD5 had the least ΔE (1.71 eV) with highest maximum absorption (λ max ) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of TPD1–TPD6 hinted at credible electron transportation due to the lower values of λ e than λ h . Furthermore, open circuit voltage (Voc) values showed similar amplitude for all compounds including parent chromophore, except TPD4 and TPD5 compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices.
format	article
author	Muhammad Khalid Muhammad Usman Khan Eisha-tul -Razia Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Muhammad Safwan Akram
author_facet	Muhammad Khalid Muhammad Usman Khan Eisha-tul -Razia Zahid Shafiq Mohammed Mujahid Alam Muhammad Imran Muhammad Safwan Akram
author_sort	Muhammad Khalid
title	Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
title_short	Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
title_full	Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
title_fullStr	Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
title_full_unstemmed	Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
title_sort	exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/017423baf2764a408f05cf5a36595731
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Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

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