کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5448134 1511767 2017 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The investigation of the central metal effects on the porphyrin-based DSSCs performance; molecular approach
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
The investigation of the central metal effects on the porphyrin-based DSSCs performance; molecular approach
چکیده انگلیسی


- The performance of the porphyrin-based dyes in DSSC by replacing the metal inside the macrocycle cavity has been assessed.
- Based on the arrangement of energy levels of the materials involved in DSSC, we propose the dyes are proper as sensitizers.
- The behavior of the IPCE and LHE as a function of wavelength has been presented.
- Linear correlation between the DFT conceptual reactivity indices and the photovoltaic parameters has been obtained.

In this work, we have investigated the insertion of the different metal atoms, -Ca, -Mg and -Zn, into the porphyrin-based dyes for access to more efficient photovoltaic processes in the dye-sensitized solar cells. The photovoltaic processes have been described through the electronic properties of the dyes in the ground and excited states and quantum chemistry descriptors of them. The structural, electronic and spectroscopic properties of the dyes have been obtained by using the natural bond orbital, density functional theory (DFT) and time-dependent-DFT calculations. The preference of applying the metalloporphyrins, especially the Ca-porphyrin complex, in the solar cell is correlated with more proper photovoltaic properties than the free-base porphyrin. Proper photovoltaic properties of the metalloporphyrins are originated from the acceptable electronic chemical potential, electrophilicity indices and electron injection force from the dye to TiO2.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 196, 1 August 2017, Pages 142-152
نویسندگان
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