Materials Chemistry and Physics, ( ISI ), Volume (196), No (1), Year (2017-5) , Pages (142-152)

Title : ( The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach )

Authors: Foroogh Arkan , Mohammad Izadyar ,

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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.

Keywords

, porphyrin-based sensitizer, density functional theory, reactivity indices, efficiency, absorption
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@article{paperid:1062541,
author = {Arkan, Foroogh and Izadyar, Mohammad},
title = {The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach},
journal = {Materials Chemistry and Physics},
year = {2017},
volume = {196},
number = {1},
month = {May},
issn = {0254-0584},
pages = {142--152},
numpages = {10},
keywords = {porphyrin-based sensitizer; density functional theory; reactivity indices; efficiency; absorption spectra},
}

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%0 Journal Article
%T The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach
%A Arkan, Foroogh
%A Izadyar, Mohammad
%J Materials Chemistry and Physics
%@ 0254-0584
%D 2017

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