Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation
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引用次数: 0
Abstract
Theoretical modeling using DFT and TDDFT methods explored optimal donor groups for the organic dye “3-(5-(4-(Diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic Acid”. Seven different moieties and their derivatives mostly used as donors as obtained from the literature (methylamine, benzene, fluorene, carbazole, phenylaniline, indolizine and pyrrolizine) were investigated, and our calculations highlighted indolizine and pyrrolizine derivatives as the most effective donors among those studied. The strong push pull effect of such derivatives of indolizine and pyrrolizine groups played a role in enhancing the efficiency of the dye sensitizers.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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