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Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach
A series of perylene-based novel metal-free organic dye sensitizers are designed and optimized for dye-sensitized solar cell (DSSC) applications. The...
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Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells
In this study, the newly designed organic dyes (CBS1-CBS3) were designed by the donor (D), π-linkers (π) and acceptor (A) to forming the D-π-A...
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A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs)
ContextIn this work, we designed ten new organic phenothiazine dyes bridged by different πi-spacers (PTZ1-PTZ10) of D-π-A type based on the...
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Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs
In this work, the newly designed phenothiazine-based organic dye (PT-BTBA, PT-EBTBA, and PT-EBTEBA) derivatives were screened and investigated for...
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Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study
Two series of DILs based on 1,4-bis(4-methyl-triazolium) phenyl ([p-C 6 H 4 (MTAZ) 2 ] 2+ = [P H TA] 2+ ) and 1,4-bis (4-methyl-triazolium)...
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Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications
ContextThe new series of donor-π-acceptor dyes have been designed using pyridine derivatives as a donor group and thienothiophene as a π-spacer...
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Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties
ContextThe dye-sensitized solar cell is a technology unique in its light conversion properties as it operates with record efficiencies in diffused...
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Investigating the effect of π-configurations and methoxy substitution on donor and π- spacers based dyes for dye-sensitized solar cell applications–computational approach
Triphenylamine and methoxy substituted triphenylamine-based dyes are examined by density-functional theory and time-dependent density-functional...
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Computational analysis of the structural, optoelectronic and photovoltaic properties of triphenylamine-based dyes and their interaction with TiO2 / Iodine
In this work, six molecules M1-M6, with the donor—π-spacer—acceptor structure, based on triphenylamine have been purposely studied to be applied in...
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Study the effect of salicylic acid and π -linkage of electrical and optical properties of organic based solar cell
Herein, the structural modification of triphenylamine (TPA) organic chromophores (P-I and P-II) by the substitution of electron donor (D) groups...
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Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters
New organic dyes ( H1-H6 ) for their promising applications as dye sensitized solar cell (DSSCs) were theoretically designed from...
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Synthesis, spectroscopic characterization, and photophysical properties of new p-anisolylthiol-functionalized platinum(II) bis(alkenylarylalkynyl) complexes
A series of organic sulfur-functionalized trans -platinum(II) bis(alkenylarylalkynyl) complexes, having one anisolylthio group with general formula trans...
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Benzoxanthones derivatives: insight into oxalic acid catalyzed synthesis, crystallographic analysis and potential application in dye-sensitized solar cell
This study reports the synthesis of benzoxanthone derivatives by employing oxalic acid as a catalyst under ultrasonic irradiations and grinding...
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DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface
In this work, we report the lower stability of dyes containing cyanoacrylic acid anchoring group on semiconductor TiO 2 surface compared to the...
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Synthesis of electron deficient semiconducting polymers for intrinsically stretchable n-type semiconducting materials
In the future Internet of Everything (IoE) society, wearable intelligent electronic devices will receive much attention. Semiconducting polymer...
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Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
A suitable substitution of carbazole with a π-spacer group like cyanoethynylethene offers exciting future opportunities in terms of smart nonlinear...
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New D-π-A chromophores incorporating (5,5-dimethylcyclohex-2-en-1-ylidene)- or (6-methyl-4H-pyran-4-ylidene)-malononitrile moiety
New D-π-A-type chromophores that simultaneously incorporate N,N -dimethylaminophenyl moiety as the terminal electron-donating group and either...
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Physicochemical properties of the imidazolium-based dicationic ionic liquids (DILs) composed of ethylene π-spacer by changing the anions: a quantum chemical approach
The structural and electronic properties of dicationic ionic liquids (DILs) can be adjusted for specific applications by changing their constituent...
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Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study
Eight push–pull systems involving containing four transition metals (iron, ruthenium, cobalt, and nickel), metallocenes as donor groups,...
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Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications
In this study, we have proposed seven designed symmetrical compounds ( C 2 -C 8 ) having a D-π-A-π-D structure based on derivative carbazole as a donor by...
