Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells.

Autor: Rashid EU; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk., Hadia NMA; Physics Department, College of Science, Jouf University Sakaka Al-Jouf P. O. Box 2014 Saudi Arabia nmhadia@ju.edu.sa., Javed Iqbal; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk., Mehmood RF; Department of Chemistry, Division of Science and Technology, University of Education Township Lahore 54770 Pakistan., Somaily HH; Research Center for Advanced Materials Science (RCAMS), King Khalid University Abha 61413 P.O. Box 9004 Saudi Arabia.; Department of Physics, Faculty of Science, King Khalid University Abha P.O. Box 9004 Saudi Arabia., Akram SJ; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk., Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University Makkah 21955 Saudi Arabia., Khan MI; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk., Noor S; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk., Khera RA; Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan javedkhattak79@gmail.com javed.iqbal@uaf.edu.pk rasheedahmadkhera@yahoo.com rasheed.ahmad.khera@uaf.edu.pk.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2022 Aug 08; Vol. 12 (34), pp. 21801-21820. Date of Electronic Publication: 2022 Aug 08 (Print Publication: 2022).
DOI: 10.1039/d2ra03280e
Abstrakt: In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors - were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR and W1-W7 molecules and the time-dependent self-consistent filed (TD-SCF) simulation was used to investigate the solvent-state calculations. The several explored photovoltaic attributes were the absorption spectra, excitation energies, bandgap between the FMOs, oscillator strength, full width at half maximum, light-harvesting efficiency, transition density matrices, open-circuit voltage, fill factor, density of states, binding energy, interaction coefficient, etc. Overall, the results revealed a bathochromic shift in the absorption maxima ( λ max ), a reduced HOMO-LUMO gap ( E gap ), and smaller excitation energy ( E x ) of the altered molecules as compared to the WR molecule. Some of the optoelectronic aspects of a well-known fused ring based acceptor named Y6 are also compared with the studied W-shaped molecules. Additionally, the W1 molecule presented the smallest E gap , along with highest λ max and the lowest E x , amongst all, in both the evaluated media (gas and solvent). The open circuit voltage ( V OC ) of all the considered small molecular acceptors was calculated by pairing them with the PTB7-Th donor. Here, W6 and W7 displayed the best results for the V OC (1.48 eV and 1.51 eV), normalized V OC (57.25 and 58.41) and FF (0.9131 and 0.9144). Consequently, in light of the results of this research, the altered molecules could be considered for practical implementation in the manufacturing of OSCs with improved photovoltaic capabilities.
Competing Interests: The Authors declare no conflict of interest.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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