scholarly journals Quantum Chemical Investigation on D-π-A Based Phenothiazine Organic Chromophores with Spacer and Electron Acceptor Effect for DSSCs

2021 ◽  
Author(s):  
Anbarasan Ponnusamy Munusamy ◽  
Arunkumar Ammasi ◽  
Shanavas Shajahan ◽  
Tansir Ahamad
Keyword(s):  
Electron Acceptor ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Organic Chromophores ◽  
Efficient Performance ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Abstract In this work, the newly designed phenothiazine based organic dye (PT-BTBA, PT-EBTBA and PT-EBTEBA) derivatives were screened and investigated for dye-sensitized solar cells (DSSCs) application. The literature dye of SB covers the electron-donor (D) in phenothiazine and cyanoacrylic acid in electron-acceptor (A) based on D-A structure. In order to improving the π-conjugation and acceptor effects on the SB dye were investigated. The effect of D-π-A designed dyes on the optical absorption spectra and photovoltaic (PV) parameters were implemented by the density functional theory (DFT) and time‐dependent DFT (TD-DFT) calculations. Also, the hybrid functionals were initially evaluated to establish an accurate methodology for calculating the first-singlet absorption peak of SB dye. Consequently, TD-CAM-B3LYP functional and 6-311++G(d,p) theory were well match with the literature data. According to this result, phenothiazine-4-((7-ethynylbenzo[c][1,2,5]thiadiazol-4-yl)ethynyl)benzoic acid (PT-EBTEBA) dye has the strong group for more red-shifted and successfully electron inject into TiO2 surface. It is expected to provide some theoretical guidance on designing photosensitive with new metal-free organic dyes for use in DSSCs yielding highly efficient performance.

Efficeincy Improvement of Triphenylamine-Based Organic Dyes in DSSCs, An Effects of Linker Moiety

2013 ◽  
Vol 802 ◽  
pp. 257-261 ◽  
Author(s):  
Pakawat Chittratan ◽  
Prawonwan Thanakit ◽  
Wirat Jarernboon ◽  
Darinee Phromyothin
Keyword(s):  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Dye Molecules ◽  
Functional Theory ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Sensitized Solar Cells ◽  
Bond Effect ◽  
Dye Molecule

Triphenylamine-base organic dyes were designed and investigated for dye-sensitized solar cells (DSSCs). The dye molecules consist of three parts, an electron-donor connected by the π-conjugated linker (benzene and thiophene) as an electron spacer and an acceptor/anchoring (cyanoacrylic acid). In this study, quantum chemical calculations were used to study the electronic properties, optical properties and density of electron in the linker of dye molecule by using the density functional theory. The results present that thiophene is the most appropriate to use as electron linker between triphenylamine donor and acrylic acceptor due to the wide of absorption band and π-conjugate bond effect on exhibiting red-shifted absorption spectra.

How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells? A DFT study

2019 ◽  
Vol 6 (4) ◽  
pp. 969-974 ◽  
Author(s):  
Yu Gao ◽  
Li-Kai Yan ◽  
Wei Guan ◽  
Zhong-Min Su
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Dft Methods ◽  
Functional Theory ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells

Herein, the electronic structures and absorption spectra of a series of transition-metal-substituted polyoxometalates (TMSPs) were systematically investigated to screen promising candidates for the POM/TiO2 nanocomposite film used in DSSCs using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods.

scholarly journals A Theoretical Investigation of Decorated Novel Triazoles as DSSCs in PV Devices

2021 ◽  
Author(s):  
Louis-Charl Cloete Coetzee ◽  
Adedapo Adeyinka ◽  
Nomampondo Magwa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Fluorescence Emission ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Td Dft ◽  
Photovoltaic Applications ◽  
Sensitized Solar Cells

Abstract Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for Photovoltaic properties using density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations for the use of dye sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). Furthermore, these parameters were also employed to assess the dye’s potential for photovoltaic technology. However, this technique is more suitable to predict the suitability of the dye for photovoltaic applications, and cannot measure the efficiency of DSSCs

POM-based dyes featuring rigidified bithiophene π linkers: potential high-efficiency dyes for dye-sensitized solar cells

2020 ◽  
Vol 44 (21) ◽  
pp. 8996-9003
Author(s):  
Yu Gao ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Yan-Hong Xu
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
High Efficiency ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Acceptor Group ◽  
Td Dft ◽  
C And N ◽  
Sensitized Solar Cells

A series of POM-based dyes with a triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives were systematically investigated to analyze the influence of a rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

A computational study on boron dipyromethene ancillary acceptor-based dyes for dye-sensitized solar cells

2020 ◽  
Vol 44 (12) ◽  
pp. 4877-4886 ◽  
Author(s):  
Ganapathi Rao Kandregula ◽  
Sudip Mandal ◽  
Gollapalli Prince ◽  
Satyesh Kumar Yadav ◽  
Kothandaraman Ramanujam
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Dyes ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Photoelectrochemical Properties ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Boron Dipyrromethene ◽  
Sensitized Solar Cells

A series of (D-π)2–An–A based organic dyes containing a boron dipyrromethene (BODIPY) moiety as an ancillary acceptor (An) derivative were chosen, and the effect of donor moieties (diarylamine, carbazole, azepine, and dibenzazepine) was investigated to understand their photophysical and photoelectrochemical properties by employing density functional theory.

scholarly journals Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

2020 ◽  
Vol 98 (4) ◽  
pp. 194-203 ◽  
Author(s):  
Sefia Brahim ◽  
Houari Brahim ◽  
Stéphane Humbel ◽  
Ali Rahmouni
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Substituent Effects ◽  
Spectroscopic Properties ◽  
Basis Sets ◽  
Functional Theory ◽  
Square Planar ◽  
Td Dft ◽  
Sensitized Solar Cells

Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P, P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV–vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis sets. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orbitals (FMOs) allowed a detailed assignment and a clear analysis of the electronic transitions. The TD-DFT calculations reproduce the main spectroscopic properties observed and substituent effects. The results reveal that all absorption spectra are characterized by mixed character mainly dominated by metal to ligand and ligand to ligand charge transfers (MLCT and LLCT). We unveil how the substituent variations affect the DSSCs features of the complexes.

scholarly journals Double Linker Triphenylamine Dyes for Dye-Sensitized Solar Cells

Energies ◽  
2020 ◽  
Vol 13 (18) ◽  
pp. 4637
Author(s):  
Peter J. Holliman ◽  
Moneer Mohsen ◽  
Arthur Connell ◽  
Christopher P. Kershaw ◽  
Diana Meza-Rojas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Full Characterization ◽  
Dye Sensitized ◽  
Sensitized Solar Cells ◽  
Triphenylamine Dyes

Most organic dyes synthesized for dye-sensitized solar cells (DSC) use a single linker group to bind to the metal oxide photo-anode. Here we describe the synthesis and testing of two new triphenylamine dyes containing either two carboxylic acids 5-[2-(4-diphenylamino-phenyl)-vinyl]-isophthalic acid (10) or two cyanoacrylic acids (2Z, 2′Z)-3, 3′-(5-((E)-4-(diphenylamino) styryl)-1, 3-phenylene) bis (2-cyanoacrylic acid) (8) as linker groups. Full characterization data are reported for these dyes and their synthetic intermediates. DSC devices have been prepared from these new dyes either by passive or fast dyeing and the dyes have also been tested in co-sensitized DSC devices leading to a PCE (η = 5.4%) for the double cyanoacrylate linker dye (8) co-sensitized with D149. The dye:TiO2 surface interactions and dye excitations are interpreted using three modelling methods: density functional theory (at 0 K); molecular dynamics (at 298 K); time dependent density functional theory. The modelling results show the preferred orientation of both dyes on an anatase (1 0 1) TiO2 surface to be horizontal, and both the simulated and experimental absorption spectra of the dye molecules indicate a red shifted band for (8) compared to (10). This is in line with broader light harvesting and Jsc for (8) compared to (10).

Computational study on zinc porphyrin analogs for use in dye-sensitized solar cells

2014 ◽  
Vol 18 (05) ◽  
pp. 406-415 ◽  
Author(s):  
Hong-Qiang Xia ◽  
Jie Chen ◽  
Fu-Quan Bai ◽  
Hong-Xing Zhang
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Computational Study ◽  
Dye Sensitized Solar Cells ◽  
Absorption Enhancement ◽  
Zinc Porphyrin ◽  
The Density Functional Theory ◽  
Td Dft ◽  
Sensitized Solar Cells ◽  
Porphyrin Analogs

The density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches have been applied to obtain the optimized geometries, electronic structures, molecular orbitals and absorption spectra of a series of meso-substituted zinc porphyrin analogs with phenyl and thiophene groups as the π bridging unit and cyanoacrylic acid as the acceptor unit. The results showed that the introduction of thiophene group increases the orbital splitting and changes the absorption spectra properties significantly. It is indicated that when there is only one thiophene group included in the π bridge, the oscillator strength of B absorption band is much stronger. The increasing length of thiophene chain just changes the scope of specific absorption enhancement. The effect of attaching an additional electron-donating group diphenylamine instead of phenyl to the porphyrin core also has been shown. It is found that the diphenylamine group reduces the band gap, and leads to facile intramolecular charge transfer from diphenylamine and porphyrin ring unit to acceptor unit. These kinds of zinc porphyrin analogs have the LUMO energy close to the conduction band of TiO 2 and more red-shifted absorption spectrum compared with phenyl substituted analogs.

scholarly journals Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3071-3078
Author(s):  
Chundan Lin ◽  
Yanbing Liu ◽  
Di Shao ◽  
Guochen Wang ◽  
Huiying Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Organic Dyes ◽  
Dye Sensitized Solar Cells ◽  
Structure Stability ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Composite Systems ◽  
Sensitized Solar Cells

We designed a series of double donor organic dyes based on experimentally synthesized dye WD8, and further investigated their electronic structure, stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional theory (DFT).

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