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Iranian Journal of Chemistry and Chemical Engineering، جلد ۳۹، شماره ۶، صفحات ۱۹-۲۷
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
Computational Investigations of a Novel Charge Transfer Complex for Potential Application in Dye-Sensitized Solar Cells |
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| چکیده انگلیسی مقاله |
The computational study of a novel charge-transfer complex as a photoactive blend for potential application in dye-sensitized solar cells was carried out using the semi-empirical method. The adsorption of two natural dyes, 1S,3R,4R,5R-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexane carboxylic acid (DHTH) and 2-Phenyl-4H-chromen-4-one (PCO) was achieved independently on to 1×1×1 TiO2 crystal to form TiO2-DHTH and TiO2-PCO adsorption complexes. Semiempirical calculations were performed on the optimized molecules, as well as on the adsorption complexes, to obtain the total energies and EHOMO/ELUMO values, manifesting a flow of electrons from DHTH/PCO to TiO2. The theoretical electronic absorption spectra calculated via ZINDO/s method revealed a large bathochromic shift to 810 nm and 526 nm for TiO2-DHTH and TiO2-PCO, respectively, indicating the formation of a charge-transfer complex. Subsequently, the co-adsorption of PCO and DHTH on TiO2 was accomplished with the aim to minimize the possible charge recombination in the photoactive blend. The semiempirical PM3 calculations evidenced the high stability of the co-adsorption complex, TiO2-PCO-DHTH, with the total energy of -200678.578 kcal/mol. The positions of HOMO and LUMO orbitals as obtained from single-point energy calculations, coincided accurately with our proposition of electron flow in a cascade manner from DHTH to PCO and finally to TiO2. The theoretical electronic absorption spectrum ofTiO2-PCO-DHTH evinced absorption range of 351.8-800 nm demonstrating the high potential of TiO2-PCO-DHTH to be used as a photoactive blend for solar cells. |
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| کلیدواژه‌های انگلیسی مقاله |
Computational study,Co-adsorption,Charge transfer complex,Dye-sensitized solar cells |
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| نویسندگان مقاله |
Shamsa Munir |
Department of Chemistry, Faculty of Chemistry, Women University Swabi, Swabi, PAKISTAN
Bushra Khan |
Department of Chemistry, Faculty of Chemistry, Women University Swabi, Swabi, PAKISTAN
Aqsa Abdullah |
Department of Chemistry, Faculty of Chemistry, Women University Swabi, Swabi, PAKISTAN
Sania Khan |
Department of Chemistry, Faculty of Chemistry, Women University Swabi, Swabi, PAKISTAN
Savera Naz |
Department of Chemistry, Faculty of Chemistry, Women University Swabi, Swabi, PAKISTAN
Qamar Wali |
Faculty of Applied Sciences, National University of Technology, Islamabad, PAKISTAN
Nabila Tabbasam |
Faculty of Applied Sciences, National University of Technology, Islamabad, PAKISTAN
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| نشانی اینترنتی |
https://ijcce.ac.ir/article_36134_f81282ed104c053b1845d969dee4635d.pdf |
| فایل مقاله |
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| کد مقاله (doi) |
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| زبان مقاله منتشر شده |
en |
| موضوعات مقاله منتشر شده |
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| نوع مقاله منتشر شده |
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