Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells
Herein, a series of pyrazoline based non-fullerene compounds (THP1-THP8) having ladder-like backbone was designed by structural modulation with various electron accepting moieties. The density functional theory (DFT) and time-dependent functional theory (TD-DFT) study was executed at M06/6-311G(d,p)...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-11-01
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| Series: | Arabian Journal of Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535223007335 |
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| author | Muhammad Khalid Ayesha Mustafa Sarfraz Ahmed Muhammad Adnan Asghar Tansir Ahamad Ataualpa A.C. Braga Suvash Chandra Ojha |
| author_facet | Muhammad Khalid Ayesha Mustafa Sarfraz Ahmed Muhammad Adnan Asghar Tansir Ahamad Ataualpa A.C. Braga Suvash Chandra Ojha |
| author_sort | Muhammad Khalid |
| collection | DOAJ |
| description | Herein, a series of pyrazoline based non-fullerene compounds (THP1-THP8) having ladder-like backbone was designed by structural modulation with various electron accepting moieties. The density functional theory (DFT) and time-dependent functional theory (TD-DFT) study was executed at M06/6-311G(d,p) level for structural optimization and to determine the electronic and optical characteristics of the pyrazoline based chromophores. The optimized structures were employed to execute frontier molecular orbital (FMO), transition density matrix (TDM), density of state (DOS), open circuit voltage (Voc) and reorganization energy analyses at the aforementioned level of DFT to comprehend the photovoltaic (PV) response of THP1-THP8. The red-shifted absorption spectrum (512.861–584.555 nm) with reduced band gap (2.507–2.881 eV) allow considerable charge transferal from HOMO to LUMO in all the studied compounds. Global reactivity parameters (GRPs) demonstrated high softness with considerable reactivity in THP1-THP8. Moreover, remarkable Voc values (2.083–2.973 V) were noted for all the derivatives (THP1-THP8). However, THP2 with lowest energy gap (2.364 eV), highest λmax (617.482 nm) and softness (0.423 eV) values is considered good candidate among afore-said chromophores. Hence, the studied chromophores with efficient properties are appropriate for experimentalists in terms of manufacturing of efficient OSCs. |
| first_indexed | 2024-03-11T17:51:30Z |
| format | Article |
| id | doaj.art-f108bbbd80c541ec9e4d1782c7df4dc6 |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-03-11T17:51:30Z |
| publishDate | 2023-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-f108bbbd80c541ec9e4d1782c7df4dc62023-10-18T04:30:47ZengElsevierArabian Journal of Chemistry1878-53522023-11-011611105271Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cellsMuhammad Khalid0Ayesha Mustafa1Sarfraz Ahmed2Muhammad Adnan Asghar3Tansir Ahamad4Ataualpa A.C. Braga5Suvash Chandra Ojha6Institute 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 authors.Institute 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, PakistanWellman Center for Photomedicine, Harvard Medical School, Massachusetts General Hospital, Boston, MA 02114, United StatesDepartment of Chemistry, Division of Science and Technology, University of Education Lahore, PakistanDepartment of Chemistry, College of Science, King Saud University, Saudi ArabiaDepartamento de Qúımica Fundamental, Instituto de Qúımica, Universidade de Saõ Paulo, Av. Prof. Lineu Prestes, 748, Sao Paulo 05508-000, BrazilDepartment of Infectious Diseases, The Affiliated Hospital of Southwest Medical University, Luzhou 646000, China; Corresponding authors.Herein, a series of pyrazoline based non-fullerene compounds (THP1-THP8) having ladder-like backbone was designed by structural modulation with various electron accepting moieties. The density functional theory (DFT) and time-dependent functional theory (TD-DFT) study was executed at M06/6-311G(d,p) level for structural optimization and to determine the electronic and optical characteristics of the pyrazoline based chromophores. The optimized structures were employed to execute frontier molecular orbital (FMO), transition density matrix (TDM), density of state (DOS), open circuit voltage (Voc) and reorganization energy analyses at the aforementioned level of DFT to comprehend the photovoltaic (PV) response of THP1-THP8. The red-shifted absorption spectrum (512.861–584.555 nm) with reduced band gap (2.507–2.881 eV) allow considerable charge transferal from HOMO to LUMO in all the studied compounds. Global reactivity parameters (GRPs) demonstrated high softness with considerable reactivity in THP1-THP8. Moreover, remarkable Voc values (2.083–2.973 V) were noted for all the derivatives (THP1-THP8). However, THP2 with lowest energy gap (2.364 eV), highest λmax (617.482 nm) and softness (0.423 eV) values is considered good candidate among afore-said chromophores. Hence, the studied chromophores with efficient properties are appropriate for experimentalists in terms of manufacturing of efficient OSCs.http://www.sciencedirect.com/science/article/pii/S1878535223007335Pyrazoline-based moleculesDFTOptical propertiesTDMOpen circuit voltage |
| spellingShingle | Muhammad Khalid Ayesha Mustafa Sarfraz Ahmed Muhammad Adnan Asghar Tansir Ahamad Ataualpa A.C. Braga Suvash Chandra Ojha Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells Arabian Journal of Chemistry Pyrazoline-based molecules DFT Optical properties TDM Open circuit voltage |
| title | Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells |
| title_full | Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells |
| title_fullStr | Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells |
| title_full_unstemmed | Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells |
| title_short | Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors: Efficient organic solar cells |
| title_sort | photovoltaic response promoted via intramolecular charge transfer in pyrazoline based small molecular acceptors efficient organic solar cells |
| topic | Pyrazoline-based molecules DFT Optical properties TDM Open circuit voltage |
| url | http://www.sciencedirect.com/science/article/pii/S1878535223007335 |
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