scholarly journals Theoretical Study of theπ-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Rody Soto-Rojo ◽  
Jesús Baldenebro-López ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Dye Sensitized Solar Cells ◽  
Molecular Properties ◽  
Chemical Hardness ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Eight coumarin derivative dyes were studied by varying theπ-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC). Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT) and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. Furthermore, chemical reactivity parameters, such as chemical hardness, electrophilicity index, and electroaccepting power, were obtained and analyzed, whose values predicted the properties of the dyes in addition to the rest of the studied molecular properties. Our calculations allow us to qualitatively study dye molecules and choose the best for use in a DSSC. The effects ofπ-bridges based on thiophenes, thiazoles, and combinations of the two were reviewed; dyes with three units mainly of thiazole were chosen as the best photosensitizers for DSSC.

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 Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

Novel Ball-Type Dioxy-O-carborane Bridged Cobaltphthalocyanine: Synthesis, DFT Studies and Characterization for Dye-Sensitized Solar Cells as Photosensitizers

2018 ◽  
Author(s):  
Sevil ŞENER
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Performance Parameters ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitization Time ◽  
Sensitized Solar Cells

The synthesis and spectroscopic characterization of an innovative ball-type cobalt (II)  metallophthalocyanine 4, bridged by four 1,2-bis(2-hydroxymethyl)-O-carborane (HMOC) 1 units has been achieved. The structure of 4 was characterized via elemental analysis, UV–visible absorption spectroscopy, FT-IR spectroscopy, and MALDI-TOF mass spectrometry. The photovoltaic performance of the newly synthesized compound in dye-sensitized solar cells was investigated. In order to clarify the effect of dye-sensitization time on photovoltaic performance parameters, the sensitization time was varied from 12 to 60 h and the performance parameters were investigated. It was found that sensitization time had a strong effect on the main performance parameters. The best photovoltaic performance was achieved after sensitization for 36 h (short circuit current density, 6.41 mA cm−2; overall conversion efficiency, 3.42%). Geometry optimization of the molecule was performed using density functional theory and shows a peripheral structure.

scholarly journals New 1,3,4-Oxadiazole Based Photosensitizers for Dye Sensitized Solar Cells (DSSCs)

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Umer Mehmood ◽  
Ibnelwaleed A. Hussein ◽  
Muhammad Daud
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Electrochemical Impedance ◽  
Dye Sensitized Solar Cells ◽  
High Electron ◽  
Conjugation System ◽  
Native Form ◽  
Visible Absorption ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

1,3,4-Oxadiazole based photosensitizers with biphenyl, naphthalene, anthracene, and triphenylamine as the electron-donating moiety were synthesized for solar cell applications. In these photosensitizers, cyano groups were introduced as the electron acceptor and the anchor group because of their high electron-withdrawing ability and strong bonding to the semiconductor. Oxadiazole isomers were used as theπ-conjugation system, which bridges the donor-acceptor systems. The electrochemical and optical properties of the sensitizers were investigated both in their native form and upon incorporation into dye sensitized solar cells. The results of UV-visible absorption spectroscopy, electrochemical impedance spectroscopic measurements, and photocurrent voltage characteristics indicate that 1,3,4-oxadiazole pi-spacer with the anthracene moiety has the highest efficiency of 2.58%. Density functional theory was employed to optimize the structures of the sensitizers and the TiO2cluster.

A Theoretical Design of a New Organic Dye Containing Coronene for Dye-Sensitized Solar Cells

2018 ◽  
Vol 2 (1) ◽  
pp. 30-32
Author(s):  
Hammood M. Yasir ◽  
Falah H. Hanoon
Keyword(s):  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Energy Levels ◽  
Dye Sensitized Solar Cells ◽  
Organic Dye ◽  
Basis Set ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

In search of novel high-performance materials for use in dye-sensitized solar cells (DSSCs), we used density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to study the geometry, electronic, and optical properties, for organic molecules. The enhancement of organic dye was done by the terminal addition with organic molecule in order to improve their electronic properties and optical absorption. The absorption is became higher than that of the original dye where the rising absorption from 1050 to 1350 approximately. Also, we found that the B3LYP functional with the 6-31G basis set gave highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels. The energy gap decreased after addition from 2.73 to 2.52 eV.

scholarly journals Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells

Nanomaterials ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 914 ◽  
Author(s):  
Md Al Mamunur Rashid ◽  
Dini Hayati ◽  
Kyungwon Kwak ◽  
Jongin Hong
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Rapid Screening ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.

scholarly journals Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Ibrahim Olasegun Abdulsalami ◽  
Banjo Semire ◽  
Isa Adewale Bello
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Structural Characteristics ◽  
Dye Sensitized Solar Cells ◽  
Nucleophilic Attack ◽  
Chemical Hardness ◽  
Hydroxyl Groups ◽  
Reactivity Descriptors ◽  
Dye Sensitized ◽  
Sensitized Solar Cells

AbstractThe structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), have been investigated to improve the efficiency of dye-sensitized solar cells (DSSCs), using density functional theory (DFT) calculate parameters such as frontier molecular orbitals (MOs), band gap energies, reactivity descriptors. MOs surfaces showed that titanium dioxide (TiO2) orbital was susceptible to nucleophilic attack. The highest occupied molecular orbital (HOMO) of terminal hydroxyl groups in dye was susceptible to nucleophilic attacks at different degrees. MOs of dye-semiconductor showed intramolecular charge transfer from dye to TiO2 upon photoexcitation of dye. Electronic properties of dyes showed maximum absorption transitions in this order Mv < Dp < Pg < Cy. Reactivity descriptors revealed relationship between light-harvesting-efficiency (LHE) and chemical hardness (η) for dye molecules in the order Cy < Pg < Dp < Mv. Cy-sensitized solar cell has the highest efficiency among anthocyanidins and this is in agreement with reported empirical report. Thorough understanding of the electronic factors that contribute to light absorption is necessary to select chromophores whose structural characteristics maximize the overall performance of the DSSCs.

scholarly journals In Depth Analysis of Photovoltaic Performance of Chlorophyll Derivative-Based “All Solid-State” Dye-Sensitized Solar Cells

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 198 ◽  
Author(s):  
Michèle Chevrier ◽  
Alberto Fattori ◽  
Laurent Lasser ◽  
Clément Kotras ◽  
Clémence Rose ◽  
...  
Keyword(s):  
Solar Cells ◽  
Solid State ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Dye Sensitized Solar Cells ◽  
Hole Transport ◽  
Tio2 Electrode ◽  
Dye Sensitized ◽  
Depth Analysis ◽  
Sensitized Solar Cells

Chlorophyll a derivatives were integrated in “all solid-state” dye sensitized solar cells (DSSCs) with a mesoporous TiO2 electrode and 2′,2′,7,7′-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9′-spirobifluorene as the hole-transport material. Despite modest power conversion efficiencies (PCEs) between 0.26% and 0.55% achieved for these chlorin dyes, a systematic investigation was carried out in order to elucidate their main limitations. To provide a comprehensive understanding of the parameters (structure, nature of the anchoring group, adsorption …) and their relationship with the PCEs, density functional theory (DFT) calculations, optical and photovoltaic studies and electron paramagnetic resonance analysis exploiting the 4-carboxy-TEMPO spin probe were combined. The recombination kinetics, the frontier molecular orbitals of these DSSCs and the adsorption efficiency onto the TiO2 surface were found to be the key parameters that govern their photovoltaic response.

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