دورية أكاديمية
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors.
| العنوان: | A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors. |
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| المؤلفون: | Moeed S; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Bousbih R; Department of Physics, Faculty of Science, University of Tabuk, 71491, Tabuk, Saudi Arabia., Ayub AR; Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, PR China., Jafar NNA; Al-Zahraa Center for Medical and Pharmaceutical Research Sciences (ZCMRS), Al-Zahraa University for Women, Karbala, 56001, Iraq., Aljohani M; Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia., Jabir MS; Department of Applied Sciences, University of Technology, Iraq., Amin MA; Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia., Zubair H; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Majdi H; Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University College, Babylon, 51001, Iraq., Waqas M; Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan., Hadia NMA; Department of Physics, College of Science, Jouf University, Sakaka, 2014, Al-Jouf, 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 Sep; Vol. 131, pp. 108792. Date of Electronic Publication: 2024 May 20. |
| نوع المنشور: | Journal Article |
| 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: | Solar Energy* , Electrons* , Fullerenes*/chemistry, Models, Molecular ; Quantum Theory ; Thiophenes/chemistry ; Molecular Structure |
| مستخلص: | In the current quantum chemical study, indacenodithiophene donor core-based the end-capped alterations of the reference chromophore BTR drafted eight A2-A1-D-A1-A2 type small non-fullerene acceptors. All the computational simulations were executed under MPW1PW91/6-31G (d, p) level of DFT. The UV-Vis absorption, open circuit voltage, electron affinity, ionization potential, the density of states, reorganization energy, orbital analysis, and non-covalent interactions were studied and compared with BTR. Several molecules of our modeled series BT1-BT8 have shown distinctive features that are better than those of the BTR. The open circuit voltage (V Competing Interests: Declaration of competing interest The authors declare that there is no conflict of interest. (Copyright © 2024 Elsevier Inc. All rights reserved.) |
| فهرسة مساهمة: | Keywords: IDT and reorganization energy (RE); Organic solar cells; Small non-fullerene acceptor molecules; TD-SCF |
| المشرفين على المادة: | 0 (Fullerenes) 0 (Thiophenes) |
| تواريخ الأحداث: | Date Created: 20240526 Date Completed: 20240715 Latest Revision: 20240715 |
| رمز التحديث: | 20240716 |
| DOI: | 10.1016/j.jmgm.2024.108792 |
| PMID: | 38797085 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1873-4243 |
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| DOI: | 10.1016/j.jmgm.2024.108792 |