Density functional theory investigation of the electronic and optical properties of metallo-phthalocyanine derivatives
MO Zouaghi, Y Arfaoui, B Champagne - Optical Materials, 2021 - Elsevier
The electronic and optical properties of metallo-phthalocyanine derivatives have been
calculated by using density functional theory. Starting from a reference Zn (II) …
calculated by using density functional theory. Starting from a reference Zn (II) …
[PDF][PDF] Photovoltaic properties of Zn-complexed-phtalocyanine and derivatives for DSSCs application
L Louazri, A Amine, SM Bouzzine, M Hamidi… - J. Mater. Environ …, 2016 - researchgate.net
Recent improvement in the dye-sensitized design demonstrated an increase of energy
conversion efficiency of solar cells, use Sensitizers low band gap, extended zinc …
conversion efficiency of solar cells, use Sensitizers low band gap, extended zinc …
Substituent effects on zinc phthalocyanine derivatives: A theoretical calculation and screening of sensitizer candidates for dye-sensitized solar cells
L Yang, L Guo, Q Chen, H Sun, H Yan, Q Zeng… - Journal of Molecular …, 2012 - Elsevier
A series of unsymmetrical phthalocyanine sensitizer candidates with different donor and
acceptor substituents, namely ZnPcBPh, ZnPcBOPh, ZnPcBtBu, ZnPcBN (Ph) 2 …
acceptor substituents, namely ZnPcBPh, ZnPcBOPh, ZnPcBtBu, ZnPcBN (Ph) 2 …
Computational DFT calculations, photovoltaic properties and synthesis of (2R, 3S)-2, 3, 4-trihydroxybutoxy substituted phthalocyanines
Abstract In this study, 4-((2R, 3S)-2, 3, 4-trihydroxybutoxy) phthalonitrile was synthesized
and characterized as starting material. This new starting material reacts with cobalt and …
and characterized as starting material. This new starting material reacts with cobalt and …
Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency
K Harrath, S Hussain Talib, S Boughdiri - Journal of Molecular Modeling, 2018 - Springer
The present work carried out a theoretical study of the electronic structures, absorption
spectra, and photovoltaic performance of two series of transition metal-phthalocyanine …
spectra, and photovoltaic performance of two series of transition metal-phthalocyanine …
Molecule design and screening of novel unsymmetrical zinc phthalocyanine sensitizers for dye-sensitized solar cells
H Cui, R Ma, P Guo, Q Zeng, G Liu, X Zhang - Journal of molecular …, 2010 - Springer
The molecular orbital and optical properties of the dyes PCH001 and TT1 reported
previously were studied using the density functional theory (DFT) and time-dependent …
previously were studied using the density functional theory (DFT) and time-dependent …
Photovoltaic performance properties, DFT studies, and synthesis of (E)-3-(diphenxy) acrylic acid substituted phthalocyanine complexes
In this study, firstly, a new phthalonitrile derivative was synthesized from the reaction of
caffeic acid with phthalonitrile. Then, metal phthalocyanine complexes were obtained from …
caffeic acid with phthalonitrile. Then, metal phthalocyanine complexes were obtained from …
Toward the search for new photosensitizers for DSSCs: theoretical study of both substituted Zn (II) and Si (IV) phthalocyanines
M Zambrano-Angulo, G Cárdenas-Jirón - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
We report a density functional theory (DFT) study performed for a set of 66 compounds
based on zinc (II) and silicon (IV) phthalocyanines (Pcs) with potential applications in dye …
based on zinc (II) and silicon (IV) phthalocyanines (Pcs) with potential applications in dye …
Exploring the molecular spectroscopic and electronic characterization of nanocrystalline Metal-free phthalocyanine: a DFT investigation
AA El-Saady, N Roushdy, AAM Farag… - Optical and Quantum …, 2023 - Springer
The molecular structure optimization and harmonic vibrational frequencies of
nanocrystalline metal-free phthalocyanine were investigated using the density functional …
nanocrystalline metal-free phthalocyanine were investigated using the density functional …
Metallophthalocyanine and Metallophthalocyanine–fullerene complexes as potential dye sensitizers for solar cells DFT and TD-DFT calculations
AS Shalabi, SA Aal, MM Assem, KA Soliman - Organic Electronics, 2012 - Elsevier
The geometries, electronic structures, polarizabilities and hyperpolarizabilities, and UV–vis
spectra of metallophthalocyanine dyes and metallophthalocyanine–fullerene …
spectra of metallophthalocyanine dyes and metallophthalocyanine–fullerene …