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Kacimi Rachid Bourass Mohamed Toupance Thierry Wazzan Nuha Chemek Mourad El Alamy Aziz Bejjit Lahcen Alimi Kamel Bouachrine Mohammed 《Research on Chemical Intermediates》2020,46(6):3247-3262
Research on Chemical Intermediates - A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a... 相似文献
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The aim of this work was to demonstrate the optical properties of a copolymer involving alternating poly(para-phenylene–vinylene) and ether groups derived from the conjugation length distribution. For this, the time-dependent density functional theory (TD-DFT) was used. Thus, different conjugation lengths were considered, where the correlation of the corresponding theoretical spectra, including Raman, optical absorption and photoluminescence, allows us to conclude that the conjugation length distribution is caused by a random distribution of the ether blocks. The weight of each conjugation length representing its contribution is shown by the use of the Raman spectra. Furthermore, the theoretical spectra arising from the response of different conjugation lengths are obtained and compared with the experimental ones. 相似文献
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Samaher Chebil M. Almoneef Mourad Chemek Mohamed Mbarek Kamel Alimi 《International journal of quantum chemistry》2024,124(1):e27312
An effective way to enhance the photovoltaic properties of a small molecule is to modify the side groups into donor units. Herein three news small molecules A-π-D-π-A, denoted Dye1-3, have been designed, from experimentally reported one noted (R), by insertion of various heteroatoms (S, O, Se) on the electron-donating benzodithiophene (Donor (D = BDT)) part. From the calculated results, the dihedral angle between BDT and side-chain affects the distribution of density on the ground state, gap energy, and intramolecular charge transfer of Dyes. In particular, the Dye3 compound, with the smaller dihedral angle, shows that the furan groups in the side chain of D, participates in the distribution of density on the ground state and consequently the charge transfer is improved. Additionally, Dye3 has the lower reorganization energy revealing that this material exhibits better charge mobility. Using the Scharber diagram, Dye3-PCBM heterojunction shows a power conversion efficiency of around 7%. Overall, this work suggests that the photovoltaic properties can be affected by the modification of heteroatoms on side groups of donor parts in small molecules. 相似文献
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