Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters
Keeping in view, the recent energy conditions and contribution of non-fullerene acceptors (NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The novel fused ring NFAs (D1-D9) having A-D-A architecture were designed by structural engineering of R molecule with effective...
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| Language: | English |
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Elsevier
2023-05-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423005409 |
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| author | Iqra Shafiq Muhammad Khalid Muhammad Adnan Asghar Muhammad Adeel Muhammad Fayyaz ur Rehman Asad Syed Ali H. Bahkali Abdallah M. Elgorban Muhammad Safwan Akram |
| author_facet | Iqra Shafiq Muhammad Khalid Muhammad Adnan Asghar Muhammad Adeel Muhammad Fayyaz ur Rehman Asad Syed Ali H. Bahkali Abdallah M. Elgorban Muhammad Safwan Akram |
| author_sort | Iqra Shafiq |
| collection | DOAJ |
| description | Keeping in view, the recent energy conditions and contribution of non-fullerene acceptors (NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The novel fused ring NFAs (D1-D9) having A-D-A architecture were designed by structural engineering of R molecule with effective benzothiophene based acceptor moieties. For current study, all the calculations were accomplished at M06/6-311G (d,p) level. Different computational approaches like density of states (DOS), binding energy (Eb), transition density matrix (TDM), absorption spectra (UV–Vis), electronic properties (FMOs) and open circuit were performed to investigate the photovoltaic response of newly designed D1-D9 chromophores. The terminal substitution of end-capped acceptors exhibited a reduction in energy gap (ΔE = 2.222–1.986 eV) with high electron mobility rate in all the derivatives (D1-D9) than that of R. All the designed chromophores exhibited wider absorption spectrum (λmax = 845.039–786.552 nm) along with lower excitation energy as compared to R (λmax = 770.040 nm) except D1 and D9. Interestingly, lower binding energy (Eb = 0.419–0.473 eV) accompanying with higher excition dissociation rate was seen in derivatives than that of reference compound. Moreover, a comparable value of Voc was noted in derivatives when calculated via LUMOacceptor–HOMOPBDBT. Among all fore-said chromophores (D1-D9), D4 exhibited lowest binding energy and thus ensured easier and faster excition dissociation rate along with highest Voc (1.586 V). In cessation, this structural modification by utilizing various acceptors played a significant role in obtaining auspicious photovoltaic response in compounds. Hence, our study encourages the experimentalists for synthesizing these proposed organic systems for the attaining high efficacy photovoltaic devices. |
| first_indexed | 2024-03-13T04:10:20Z |
| format | Article |
| id | doaj.art-5cd030463ff740b48d17d0dfb4e688f8 |
| institution | Directory Open Access Journal |
| issn | 2238-7854 |
| language | English |
| last_indexed | 2024-03-13T04:10:20Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
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| series | Journal of Materials Research and Technology |
| spelling | doaj.art-5cd030463ff740b48d17d0dfb4e688f82023-06-21T06:55:47ZengElsevierJournal of Materials Research and Technology2238-78542023-05-012418821896Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parametersIqra Shafiq0Muhammad Khalid1Muhammad Adnan Asghar2Muhammad Adeel3Muhammad Fayyaz ur Rehman4Asad Syed5Ali H. Bahkali6Abdallah M. Elgorban7Muhammad Safwan Akram8Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan; Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, PakistanInstitute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan; Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan; Corresponding author.Department of Chemistry, Division of Science and Technology, University of Education, Lahore, PakistanInstitute of Chemical Sciences, Gomal University, Dera Ismail Khan, Khyber Pukhtoon Khwa, PakistanInstitute of Chemistry, University of Sargodha, Sargodha, 40100, PakistanDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. 2455, Riyadh, 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. 2455, Riyadh, 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. 2455, Riyadh, 11451, Saudi ArabiaSchool of Health and Life Sciences, Teesside University, Middlesbrough TS1 3BA, UK; National Horizons Centre, Teesside University, Darlington, DL1 1HG, UK; Corresponding author.Keeping in view, the recent energy conditions and contribution of non-fullerene acceptors (NFAs) towards organic solar cells (OSCs), a series of NFAs (D1-D9) was designed. The novel fused ring NFAs (D1-D9) having A-D-A architecture were designed by structural engineering of R molecule with effective benzothiophene based acceptor moieties. For current study, all the calculations were accomplished at M06/6-311G (d,p) level. Different computational approaches like density of states (DOS), binding energy (Eb), transition density matrix (TDM), absorption spectra (UV–Vis), electronic properties (FMOs) and open circuit were performed to investigate the photovoltaic response of newly designed D1-D9 chromophores. The terminal substitution of end-capped acceptors exhibited a reduction in energy gap (ΔE = 2.222–1.986 eV) with high electron mobility rate in all the derivatives (D1-D9) than that of R. All the designed chromophores exhibited wider absorption spectrum (λmax = 845.039–786.552 nm) along with lower excitation energy as compared to R (λmax = 770.040 nm) except D1 and D9. Interestingly, lower binding energy (Eb = 0.419–0.473 eV) accompanying with higher excition dissociation rate was seen in derivatives than that of reference compound. Moreover, a comparable value of Voc was noted in derivatives when calculated via LUMOacceptor–HOMOPBDBT. Among all fore-said chromophores (D1-D9), D4 exhibited lowest binding energy and thus ensured easier and faster excition dissociation rate along with highest Voc (1.586 V). In cessation, this structural modification by utilizing various acceptors played a significant role in obtaining auspicious photovoltaic response in compounds. Hence, our study encourages the experimentalists for synthesizing these proposed organic systems for the attaining high efficacy photovoltaic devices.http://www.sciencedirect.com/science/article/pii/S2238785423005409BenzodithiophenePhotovoltaic responseNF-OSCsA-D-A frameworkOpen circuit voltage |
| spellingShingle | Iqra Shafiq Muhammad Khalid Muhammad Adnan Asghar Muhammad Adeel Muhammad Fayyaz ur Rehman Asad Syed Ali H. Bahkali Abdallah M. Elgorban Muhammad Safwan Akram Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters Journal of Materials Research and Technology Benzodithiophene Photovoltaic response NF-OSCs A-D-A framework Open circuit voltage |
| title | Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters |
| title_full | Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters |
| title_fullStr | Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters |
| title_full_unstemmed | Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters |
| title_short | Exploration of photovoltaic behavior of benzodithiophene based non-fullerene chromophores: first theoretical framework for highly efficient photovoltaic parameters |
| title_sort | exploration of photovoltaic behavior of benzodithiophene based non fullerene chromophores first theoretical framework for highly efficient photovoltaic parameters |
| topic | Benzodithiophene Photovoltaic response NF-OSCs A-D-A framework Open circuit voltage |
| url | http://www.sciencedirect.com/science/article/pii/S2238785423005409 |
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