scholarly journals Understanding the Electronic Structures and Absorption Properties of Porphyrin Sensitizers YD2 and YD2-o-C8 for Dye-Sensitized Solar Cells

2013 ◽  
Vol 14 (10) ◽  
pp. 20171-20188 ◽  
Author(s):  
Li-Heng Han ◽  
Cai-Rong Zhang ◽  
Jian-Wu Zhe ◽  
Neng-Zhi Jin ◽  
Yu-Lin Shen ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electronic Structures ◽  
Dye Sensitized Solar Cells ◽  
Absorption Properties ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

scholarly journals Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Reda M. El-Shishtawy ◽  
Shaaban A. Elroby ◽  
Abdullah M. Asiri ◽  
Rifaat H. Hilal
Keyword(s):  
Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Nbo Analysis ◽  
Basis Set ◽  
Absorption Properties ◽  
Charge Delocalization ◽  
Squaraine Dyes ◽  
Dye Sensitized ◽  
Donor Acceptor ◽  
Sensitized Solar Cells

In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+G**level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++G**were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++G**basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.

scholarly journals Natural Flavonoids as Potential Photosensitizers for Dye-Sensitized Solar Cells

2019 ◽  
Vol 26 (1) ◽  
pp. 29-36 ◽  
Author(s):  
Agata Zdyb ◽  
Stanisław Krawczyk
Keyword(s):  
Solar Cells ◽  
Absorption Spectra ◽  
Dye Sensitized Solar Cells ◽  
Visible Range ◽  
Dye Molecules ◽  
Spectral Absorption ◽  
Absorption Properties ◽  
Dye Sensitized ◽  
Structural Differences ◽  
Sensitized Solar Cells

Abstract Natural flavonoids quercetin, morin, fisetin and luteolin were studied as potential photosensitizers for dye-sensitized solar cells (DSSC). Spectroscopic methods were used to investigate the formation of dye/TiO2 nanoparticles assemblies and the development of their absorption spectra. The results show that the flavonoids adsorb well on TiO2 nanoparticles and this process causes the shift of absorption spectra from the near UV into the visible range of solar light. The mode of binding of the dye molecules on TiO2 surface is analyzed by comparison of spectral absorption properties and with the use of structural differences introduced by fisetin and luteolin for discrimination between several possibilities.

scholarly journals DFT studies on the electronic structures of indoline dyes for dye-sensitized solar cells

2010 ◽  
Vol 75 (2) ◽  
pp. 259-269 ◽  
Author(s):  
Jie Xu ◽  
Hui Zhang ◽  
Guijie Liang ◽  
Luoxin Wang ◽  
Xu Weilin ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Levels ◽  
Dye Sensitized Solar Cells ◽  
Key Factors ◽  
Absorption Bands ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Sensitized Solar Cells

A series of indoline dyes with promising efficiency for dye-sensitized solar cells (DSSCs) were studied using the density functional theory at the B3LYP/6-31g (d) level. The ground-state geometries, electronic structures and absorption spectra of these dyes are reported. The calculated results indicate that the energy levels of the HOMOs and LUMOs of these dyes are advantageous for electron injection. Their intense and broad absorption bands as well as favorable excited-state energy levels are key factors for their outstanding efficiencies in DSSCs.

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