دورية أكاديمية
A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule.
| العنوان: | A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule. |
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| المؤلفون: | Zubair H; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Akhter MS; Department of Chemistry, College of Science, University of Bahrain, P. O. Box 32028, Bahrain. Electronic address: simsimbed@gmail.com., Waqas M; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Ishtiaq M; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Bhatti IA; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: ijazchem@yahoo.com., Iqbal J; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Skawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah, 21955, Saudi Arabia., Khera RA; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: rasheedahmadkhera@yahoo.com. |
| المصدر: | Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Jan; Vol. 126, pp. 108664. Date of Electronic Publication: 2023 Nov 02. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: New York, NY : Elsevier Science, Inc., c1997- |
| مواضيع طبية MeSH: | Electrons* , Iodine* |
| مستخلص: | Improving the open circuit voltage is a major challenge for enhancing the overall efficiency of organic solar cells. Current work has concentrated on improving open-circuit voltage by designing new molecular frameworks from an INPIC molecule having a conjugated fused core. We modulated the structure by changing the terminal groups of the reference molecule (INPIC) with seven strong electron-withdrawing units. We investigated various optoelectronic attributes, charge transfer, and photovoltaic and geometrical parameters by compiling the B3LYP/6-31G(d,p) functional of the DFT approach. The optical absorption for modulated molecules ranges from 748.51 nm to 845.96 nm while showing higher oscillation strength than INPIC. At the same time, their impressive charge transport is attributed to their smaller excitation and exciton binding energy, higher electron/hole mobility, narrower band gap, and a more than 99 % intramolecular charge transfer. The larger dipole moments help in the dense interaction of acceptors with employed donor J61 which, in turn, improves charge transfer at the donor-acceptor interface. One of the triumphs that are difficult to get in organic molecules is success in achieving a higher open circuit voltage (V Competing Interests: Declaration of competing interest The authors declare that there are no competing interests that could influence the objective presentation of our research findings in this manuscript. (Copyright © 2023 Elsevier Inc. All rights reserved.) |
| فهرسة مساهمة: | Keywords: End group modification; Hole-electron contribution; Non-fullerene acceptors; Open-circuit voltage; Optoelectronic properties; Organic solar cells |
| المشرفين على المادة: | 9679TC07X4 (Iodine) |
| تواريخ الأحداث: | Date Created: 20231110 Date Completed: 20231127 Latest Revision: 20240417 |
| رمز التحديث: | 20240417 |
| DOI: | 10.1016/j.jmgm.2023.108664 |
| PMID: | 37948853 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1873-4243 |
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| DOI: | 10.1016/j.jmgm.2023.108664 |