10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface

2017 ◽  
pp. 205-218
2017 ◽  
Vol 2 (6) ◽  
Author(s):  
Emildo Marcano

AbstractWe explored, the absorption spectra, excited states and electronic injection parameters of anthocyanidin and anthocyanin pigments using the level of theory (TD)CAM-B3LYP/6-31+G(d,p). For the most isolated dyes, the distribution pattern of HOMO and LUMO spreads over the whole molecules, which lead an efficient electronic delocalization. The calculated light harvesting efficiencies (LHEs) are all near unity. Methoxy group in peonidin molecule lead the largest oscillator strength and LHE. The presence of water lead a higher spontaneous electronic inject process, with ΔG


RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.


2021 ◽  
Vol 22 (2) ◽  
pp. 53
Author(s):  
Matius Nata Pakpahan ◽  
Aldi Hartanto ◽  
Yonatan Davidson Gultom ◽  
Nur Fadhilah ◽  
Doty Dewi Risanti

A SYNERGISTIC ABSORPTION AND PLASMONIC EFFECT OF SiO2@Au@TiO2 IN A TiO2 PHOTOANODE FOR DYE-SENSITIZED SOLAR CELLS. A method for increasing the visible-light harvesting of a TiO2 anatase photoanode in dye-sensitized solar cells by incorporating plasmonic nanostructures was developed. Sidoarjo mud as the SiO2 source was used to successfully synthesized core/multishell SiO2@Au@TiO2, with varying amounts of Au (60, 90, and 120 mL). In addition, the core/multishell fractions in TiO2 paste were varied, i.e., 0.5%, 1%, and 5%. The UV–Vis spectrum shows that a more ripple spectrum at higher wavelengths is obtained with increasing Au content, as suggested by the presence of large Au nanoparticles; however, a similar value of efficiency is observed for all sample variations studied compared to a pure TiO2 photoanode. The incident photon-to-current efficiency reveals that all photoanodes containing the core/multishell SiO2@Au@TiO2 studied show somewhat broader and enhanced spectra for all studied wavelengths compared to the pure TiO2 photoanode, resulting from the synergistic effect between plasmonic nanostructures and the presence of silica that boost the absorption to higher wavelengths.


2017 ◽  
Vol 19 (3) ◽  
pp. 2549-2556 ◽  
Author(s):  
Yang Li ◽  
Junting Wang ◽  
Yi Yuan ◽  
Min Zhang ◽  
Xiandui Dong ◽  
...  

Two perylene dyes characteristic of electron-donors phenanthrocarbazole (PC) and carbazyl functionalized PC are selected to study the complicated dynamics of excited states and charge carriers, which underlie the photovoltaic parameters of dye-sensitized solar cells (DSCs).


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