DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

2018 ◽  
Vol 194 ◽  
pp. 57-66 ◽  
Author(s):  
M. Rezvani ◽  
M. Darvish Ganji ◽  
S. Jameh-Bozorghi ◽  
A. Niazi
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Structural And Electronic Properties ◽  
Sensitized Solar Cells

Theoretical investigation on structural and electronic properties of organic dye C258 on TiO2(101) surface in dye-sensitized solar cells

2014 ◽  
Vol 16 (39) ◽  
pp. 21827-21837 ◽  
Author(s):  
Ping-Ping Sun ◽  
Quan-Song Li ◽  
Li-Na Yang ◽  
Zhu-Zhu Sun ◽  
Ze-Sheng Li
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Conduction Band ◽  
Theoretical Investigation ◽  
Dye Sensitized Solar Cells ◽  
Organic Dye ◽  
Dye Sensitized ◽  
Adsorption Mode ◽  
Structural And Electronic Properties ◽  
Sensitized Solar Cells

Electron gets directly transferred from the HOMO of C258 to the bottom conduction band of TiO2 in bidentate bridging adsorption mode.

Influence of Electron Injection Rate in Triphenylamine Based Dye for Dye-Sensitized Solar Cells: A First Principle Study

2019 ◽  
Vol 233 (9) ◽  
pp. 1247-1259
Author(s):  
Madhu Prakasam
Keyword(s):  
Solar Cells ◽  
Absorption Spectra ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Visible Region ◽  
Electron Injection ◽  
Injection Rate ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Abstract In this work, we systematically investigate the impacts of electron-donor based on Triphenylamine (TPA). The Geometry structure, energy levels, light-harvesting ability and ultraviolet-visible absorption spectra were calculated by using Density Functional Theory (DFT) and Time-Dependent-DFT. The electron injection rate of the TPA-N(CH3)2 based dyes has 0.71 eV for high among the dye sensitizer. The First and Second order Hyperpolarizability of the 11.95 × 10−30 e.s.u and 12195.54 a.u, respectively for TPA-N(CH3)2 based dye. The calculated absorption spectra were showed in the ultra-violet visible region for power conversion region. The study reveals that the electron transfer character of TPA-N(CH3)2 based dyes can be made suitable for applications in Dye-Sensitized Solar Cells.

scholarly journals Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

2011 ◽  
Vol 2011 ◽  
pp. 1-11 ◽  
Author(s):  
Xiaoqing Lu ◽  
Shuxian Wei ◽  
Chi-Man Lawrence Wu ◽  
Ning Ding ◽  
Shaoren Li ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Dye Sensitized Solar Cells ◽  
Optical Absorption Spectra ◽  
Ancillary Ligands ◽  
Dye Sensitized ◽  
Ligand Charge Transfer ◽  
Sensitized Solar Cells

The design of light-absorbent dyes with cheaper, safer, and more sustainable materials is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). We report herein a theoretical investigation on a series of polypyridyl Fe(II)-based complexes of FeL2(SCN)2, [FeL3]2+, [FeL′(SCN)3]-, [FeL′2]2+, and FeL′′(SCN)2(L = 2,2′-bipyridyl-4,4′-dicarboxylic acid, L′ = 2,2′,2″-terpyridyl-4,4′,4″-tricarboxylic acid, L″= 4,4‴-dimethyl-2,2′ : 6′,2″ :6″,2‴-quaterpyridyl-4′,4″-biscarboxylic acid) by density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometries, electronic structures, and optical absorption spectra are predicted in both the gas phase and methyl cyanide (MeCN) solution. Our results show that polypyridyl Fe(II)-based complexes display multitransition characters of Fe → polypyridine metal-to-ligand charge transfer and ligand-to-ligand charge transfer in the range of 350–800 nm. Structural optimizations by choosing different polypyridyl ancillary ligands lead to alterations of the molecular orbital energies, oscillator strength, and spectral response range. Compared with Ru(II) sensitizers, Fe(II)-based complexes show similar characteristics and improving trend of optical absorption spectra along with the introduction of different polypyridyl ancillary ligands.

scholarly journals Enhanced performance of dye-sensitized solar cells based on TiO2 nanotube membranes using an optimized annealing profile

2015 ◽  
Vol 51 (9) ◽  
pp. 1631-1634 ◽  
Author(s):  
F. Mohammadpour ◽  
M. Moradi ◽  
K. Lee ◽  
G. Cha ◽  
S. So ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Dye Sensitized Solar Cells ◽  
Tio2 Nanotube ◽  
Front Side ◽  
Free Standing ◽  
Dye Sensitized ◽  
Nanotube Membranes ◽  
Sensitized Solar Cells

Free standing TiO2 nanotube membranes are transferred onto FTO slides in front-side illuminated dye-sensitized solar cells (DSSCs). The electronic properties of the tubes and, as a result, the efficiency of the DSSCs can be considerably improved by ramped annealing.

scholarly journals Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells

2016 ◽  
Vol 18 (40) ◽  
pp. 27877-27884 ◽  
Author(s):  
Raúl Mera-Adasme ◽  
Wen-Hua Xu ◽  
Dage Sundholm ◽  
Fernando Mendizabal
Keyword(s):  
Solar Cells ◽  
Absorption Spectra ◽  
Light Absorption ◽  
Fossil Fuels ◽  
Solar Power ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Energy Needs ◽  
Sensitized Solar Cells

Solar power is a strong alternative to the currently used fossil fuels in order to satisfy the world's energy needs.

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