A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors.

Autor: 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.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Sep; Vol. 131, pp. 108792. Date of Electronic Publication: 2024 May 20.
DOI: 10.1016/j.jmgm.2024.108792
Abstrakt: 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 OC ) of BT5 has a favorable impact, allowing it to replace BTR in the field of organic solar cells. The charge carrier motilities for proposed molecules generated extraordinary findings when matched to the reference one (BTR). Further charge transmission was confirmed by creating the complex with a PM6 donor molecule. The remarkable dipole moment contributes to the formation of non-covalent bond interactions with chloroform, resulting in superior charge mobility. Based on these findings, it can be said that every tailored molecule has the potential to surpass chromophore molecule (BTR) in OSCs. So, all tailored molecules may enhance the efficiency of photovoltaic cells due to the involvement of potent terminal electron-capturing acceptor2 moieties. Considering these obtained results, these newly presented molecules can be regarded for developing efficient solar devices in the future.
Competing Interests: Declaration of competing interest The authors declare that there is no conflict of interest.
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Databáze: MEDLINE
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