scholarly journals Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

2016 ◽  
Vol 17 (4) ◽  
pp. 487 ◽  
Author(s):  
Reda El-Shishtawy ◽  
Shaaban Elroby ◽  
Abdullah Asiri ◽  
Klaus Müllen
Keyword(s):  
Solar Cells ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Optical Absorption Spectra ◽  
Dft Studies ◽  
Squaraine Dyes ◽  
Td Dft

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.

DFT and TD-DFT studies on symmetrical squaraine dyes for nanocrystalline solar cells

2010 ◽  
Vol 141 (5) ◽  
pp. 549-555 ◽  
Author(s):  
Jie Xu ◽  
Hui Zhang ◽  
Lei Wang ◽  
Guijie Liang ◽  
Luoxin Wang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Dft Studies ◽  
Squaraine Dyes ◽  
Td Dft

Optical absorption spectra of Cu2ZnSn(S,Se)4 thin-film solar cells by Fourier transform photocurrent spectroscopy

2018 ◽  
Vol 57 (8S3) ◽  
pp. 08RC16 ◽  
Author(s):  
Abd Rahman Nur Syazwana ◽  
Kousei Tanabe ◽  
Shigeru Yamada ◽  
Takashi Itoh ◽  
Shuichi Nonomura ◽  
...  
Keyword(s):  
Thin Film ◽  
Fourier Transform ◽  
Solar Cells ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Thin Film Solar Cells ◽  
Optical Absorption Spectra ◽  
Photocurrent Spectroscopy

scholarly journals Photoelectrochemistry of Ferrites: Theoretical Predictions vs. Experimental Results

2020 ◽  
Vol 234 (4) ◽  
pp. 719-776 ◽  
Author(s):  
Anna C. Ulpe ◽  
Katharina C.L. Bauerfeind ◽  
Luis I. Granone ◽  
Arsou Arimi ◽  
Lena Megatif ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Raman Spectra ◽  
First Principles ◽  
Experimental Results ◽  
Atomic Scale ◽  
Optical Absorption Spectra ◽  
Photoelectrochemical Activity

AbstractThis paper gives an overview about recent theoretical and experimental work on electronic and optical properties of spinel ferrites MFe2O4. These compounds have come into focus of research due to their possible application as photocatalyst material for photoelectrochemical water splitting. The theoretical background of state-of-the-art quantum-chemical approaches applied for predicting electronic and optical band gaps, absolute band positions, optical absorption spectra, dielectric functions and Raman spectra, is briefly reviewed. Recent applications of first-principles methods on magnetic and electronic properties of ferrites with M = Mg and the first row of subgroup elements Sc to Zn are presented, where it is shown that the fundamental band gap is strongly dependent on the spin state and the degree of inversion of the spinel structure. The observed variation of electronic properties may serve as an explanation for the large scattering of experimental results. The exchange of M and Fe cations has also a pronounced effect on the Raman spectra of ferrites, which is analyzed at atomic scale from first principles. Calculated optical absorption spectra of ferrites are compared to experimental spectra. The electronic nature of the first excitations and the role of oxygen vacancies are discussed. For the calculation of absolute band positions, which have a significant impact on the photoelectrochemical activity of the ferrites, models of the most stable ferrite surfaces are developed that take into account their polar nature and the interaction with the solvent. Theoretically predicted valence and conduction band edges are compared to results from electrochemical measurements. The role of cation exchange on the surface electronic structure is investigated both theoretically and experimentally.

Electronic properties and geometric structures of Li4H and Li9H from optical absorption spectra

1995 ◽  
Vol 102 (7) ◽  
pp. 2727-2736 ◽  
Author(s):  
B. Vezin ◽  
Ph. Dugourd ◽  
C. Bordas ◽  
D. Rayane ◽  
M. Broyer ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Optical Absorption Spectra ◽  
Geometric Structures
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