کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9605682 44182 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional study of imidazole-iodine interaction and its implication in dye-sensitized solar cell
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
Density functional study of imidazole-iodine interaction and its implication in dye-sensitized solar cell
چکیده انگلیسی
The monomer and charge-transfer complexes of 14 different imidazole derivatives with diiodine were studied by a density functional theory (DFT) method. DFT calculations revealed that the σ* orbital of iodine interacts with the nitrogen lone pair of imidazoles at position 3. The influence of these imidazoles addition on the performance of a bis(tetrabutylammonium)cis-bis(thiocyanato)bis(2,2′-bipyridine-4-carboxylic acid, 4′-carboxylate)ruthenium(II) (N719) dye-sensitized nanocrystalline TiO2 solar cell with an I−/I3− redox electrolyte in acetonitrile was also studied. All of the imidazole derivatives enhanced the open-circuit photovoltage (Voc). The resulting Voc values of solar cell were compared to computational calculations on the interaction between imidazoles and I2 by a DFT method. Optimized geometries, frequency analyses, and interaction energies suggest that the Voc value is higher, the more the imidazole complexes with I2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 171, Issue 2, 30 April 2005, Pages 197-204
نویسندگان
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