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- W2610489804 abstract "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." @default.
- W2610489804 created "2017-05-12" @default.
- W2610489804 creator A5017914708 @default.
- W2610489804 creator A5038382890 @default.
- W2610489804 date "2017-08-01" @default.
- W2610489804 modified "2023-10-16" @default.
- W2610489804 title "The investigation of the central metal effects on the porphyrin-based DSSCs performance; molecular approach" @default.
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- W2610489804 doi "https://doi.org/10.1016/j.matchemphys.2017.04.054" @default.
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