期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 55, 期 23, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/1361-6463/ac53c8
关键词
TD-DFT; dithienocyclopentacarbazole (DTCC); organic solar cells (OSCs); reorganization energy
资金
- Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia [PNURSP2022R11]
In the present age, researchers are developing organic solar cells (OSCs) with higher efficacy to overcome the energy crisis and global energy demand. By developing new acceptor molecules, researchers have achieved greater effectiveness and good activity of OSCs, showcasing their potential for better results.
In the present age, researchers are trying to overcome the energy crisis and the global demand for energy by developing organic solar cells (OSCs) of higher efficacy. Herein, we have developed five new acceptor molecules with a dithienocyclopentacarbazole donor unit flanked with different electron-withdrawing end-capped acceptor units, named Z1 ((Z)-2-(2-ethylidene-5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile), Z2 ((Z)-1-(dicyanomethylene)-2-ethylidene-3-oxo-2,3-dihydro-1H-indene-5,6-dicarbonitrile), Z3 ((Z)-2-(5-ethylidene-4-oxo-4,5-dihydro-6H-cyclopenta[b]thiophen-6-ylidene)malononitrile), Z4 ((Z)-2-(5-ethylidene-3-fluoro-4-oxo-4,5-dihydro-6H-cyclopenta[b]thiophen-6-ylidene)malononitrile) and Z5 ((Z)-5-((Z)-5-ethylidene-4-oxo-4,5-dihydro-6H-cyclopenta[b]thiophen-6-ylidene)-3-methyl-2-thioxothiazolidin-4-one) to get greater effectiveness and good activity of OSCs, in order for non-renewable resources to be replaced with cost-effective, better-performing OSCs. B3LYP/6-31G(d,p) was used analytically to explore the maximum absorption wavelength ( lambda ( max )), reorganization energy (RE), frontier molecular orbital, transition density matrix, open circuit voltage ( V ( oc )), density of state, binding energy ( E ( b )) and dipole moment of the newly developed molecules. Amongst all the newly designed (Z1-Z5) molecules, the Z2 molecule showed the lowest energy gap (2.04 eV) between highest occupied molecular orbital and lowest unoccupied molecular orbital, maximum lambda (max) value in the applied phases i.e. gas (680.74 nm) and solvent (737.0 nm) along with the highest dipole moment values in gas (9.85 Debye) and solvent phase (11.0 Debye), lowest values of reorganization energy, and high charge mobilities. In addition, all the newly designed molecules were found to have the potential for better results in contrast to the molecule R (reference molecule).
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