کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232196 1495226 2015 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional theory study of new azo dyes with different π-spacers for dye-sensitized solar cells
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Density functional theory study of new azo dyes with different π-spacers for dye-sensitized solar cells
چکیده انگلیسی


• The effects of various π-spacers on the performance of DSSCs were investigated.
• Some of key parameters affecting the Jsc and Voc of DSSCs have been discussed.
• The higher Jsc and Voc were estimated for carbazol and flouren-based azo dyes.
• Electron lifetime is discussed through different charge recombinations.

Some of new azo-based metal-free dyes with different π-conjugation spacers, such as carbazole, fluorene, pyrrole, thiophene, furan and thiazole, have been investigated with density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. Theoretical calculations allow us to quantify factors such as light harvesting efficiency (LHE), electron injection driving force (ΔGinject) and the weight of the LUMO orbital on the carboxylic group (QLUMO) related to the short-circuit photocurrent density (Jsc), and to evaluate both charge recombination between the semiconductor conduction band electrons and the oxidized dyes and/or electrolyte, and also the shift of the conduction band of the semiconductor as a result of the adsorption of the dyes onto the semiconductor surface, associated with the open-circuit photovoltage (Voc). According to the results, we could predict that how the π-conjugation spacers influence the Jsc as well as the Voc of DSSCs. Among these dyes, the carbazole and fluorene-based dyes (dyes 1 and 2) show the highest LHE, ΔGinject, QLUMO, and the slowest recombination rate. Consequently, the obtained results show that the carbazole and fluorene-based dyes could have the better Jsc and Voc compared to the other dyes.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 143, 15 May 2015, Pages 20–34
نویسندگان
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