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Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study

[Image: see text] Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs)....

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Autores principales: Arshad, Muhammad Nadeem, Shafiq, Iqra, Khalid, Muhammad, Asiri, Abdullah M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9017102/
https://www.ncbi.nlm.nih.gov/pubmed/35449987
http://dx.doi.org/10.1021/acsomega.1c06219
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author Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asiri, Abdullah M.
author_facet Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asiri, Abdullah M.
author_sort Arshad, Muhammad Nadeem
collection PubMed
description [Image: see text] Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs). Herein, the first theoretical designing of a series of indacenodithiophene-based (IDIC1–IDIC6) acceptor chromophores was done by structural tailoring with various well-known acceptors from the recently synthesized IDICR molecule. For the selection of the best level of density functional theory (DFT), various functionals such as B3LYP, M06-2X, CAM-B3LYP, and ωB97XD with the 6-311G(d,p) basis set were used for the UV–visible analysis of IDICR. Consequently, UV–visible results revealed that an interesting agreement was found between experimental and DFT-based values at the B3LYP level. Therefore, quantum chemical investigations were executed at the B3LYP/6-311G(d,p) level to evaluate the photovoltaic and optoelectronic properties. Structural tailoring with various acceptors resulted in a narrowing of the energy gap (2.245–2.070 eV) with broader absorption spectra (750.919–660.544 nm). An effective transfer of charge toward lowest unoccupied molecular orbitals (LUMOs) from highest occupied molecular orbitals (HOMOs) was studied, which played a crucial role in conducting materials. Further, open circuit voltage (V(oc)) analysis was performed with respect to HOMO(PBDB-T)–LUMO(ACCEPTOR), and all of the derivatives exhibited a comparable value of voltage with that of the parent chromophore. Lower reorganization energies in titled chromophores for holes and electrons were examined, which indicated the higher rate of mobility of charges. Interestingly, all of the designed chromophores exhibited a preferable optoelectronic response compared to the reference molecule. Therefore, this computed framework demonstrates that conceptualized chromophores are preferable and might be used to build high-performance organic solar cells in the future.
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spelling pubmed-90171022022-04-20 Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study Arshad, Muhammad Nadeem Shafiq, Iqra Khalid, Muhammad Asiri, Abdullah M. ACS Omega [Image: see text] Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs). Herein, the first theoretical designing of a series of indacenodithiophene-based (IDIC1–IDIC6) acceptor chromophores was done by structural tailoring with various well-known acceptors from the recently synthesized IDICR molecule. For the selection of the best level of density functional theory (DFT), various functionals such as B3LYP, M06-2X, CAM-B3LYP, and ωB97XD with the 6-311G(d,p) basis set were used for the UV–visible analysis of IDICR. Consequently, UV–visible results revealed that an interesting agreement was found between experimental and DFT-based values at the B3LYP level. Therefore, quantum chemical investigations were executed at the B3LYP/6-311G(d,p) level to evaluate the photovoltaic and optoelectronic properties. Structural tailoring with various acceptors resulted in a narrowing of the energy gap (2.245–2.070 eV) with broader absorption spectra (750.919–660.544 nm). An effective transfer of charge toward lowest unoccupied molecular orbitals (LUMOs) from highest occupied molecular orbitals (HOMOs) was studied, which played a crucial role in conducting materials. Further, open circuit voltage (V(oc)) analysis was performed with respect to HOMO(PBDB-T)–LUMO(ACCEPTOR), and all of the derivatives exhibited a comparable value of voltage with that of the parent chromophore. Lower reorganization energies in titled chromophores for holes and electrons were examined, which indicated the higher rate of mobility of charges. Interestingly, all of the designed chromophores exhibited a preferable optoelectronic response compared to the reference molecule. Therefore, this computed framework demonstrates that conceptualized chromophores are preferable and might be used to build high-performance organic solar cells in the future. American Chemical Society 2022-03-29 /pmc/articles/PMC9017102/ /pubmed/35449987 http://dx.doi.org/10.1021/acsomega.1c06219 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Arshad, Muhammad Nadeem
Shafiq, Iqra
Khalid, Muhammad
Asiri, Abdullah M.
Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title_full Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title_fullStr Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title_full_unstemmed Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title_short Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A–D–A Conjugated Systems: A DFT Model Study
title_sort exploration of the intriguing photovoltaic behavior for fused indacenodithiophene-based a–d–a conjugated systems: a dft model study
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9017102/
https://www.ncbi.nlm.nih.gov/pubmed/35449987
http://dx.doi.org/10.1021/acsomega.1c06219
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