Theoretical Investigation of Anthocyanidin Aglycones as Photosensitizers for Dye-Sensitized TiO2 Solar Cells

2015 ◽  
Vol 1112 ◽  
pp. 317-320 ◽  
Author(s):  
Eka Cahya Prima ◽  
Brian Yuliarto ◽  
Suyatman ◽  
Hermawan Kresno Dipojono
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Electron Injection ◽  
Dft Method ◽  
Open Circuit ◽  
Oxidation Potential ◽  
Functional Theory ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Dye Regeneration

The aim of this study is to analyze dye electronic properties of anthocyanin aglycones to be used as photosensitizers for TiO2solar cells. The dye properties will be examined by the density functional theory (DFT) method at IEF-PCM(UFF)/B3LYP/6-31+G(d,p) levels under ethanol and water environments. The results show that the position of LUMOs of all dyes lying over TiO2ECBwill facilitate good electron transfer while their HOMOs, which are lower than the electrolyte redox potential energy, can facilitate good oxidized-dye regeneration. Flavilium cation dye is the best anthocyanidin aglycone due to the best electron injection spontaneity of -0.807 eV as well as the highest open circuit voltage of 1.669 V. On the other hand, quinonoidal base dye gives the best light harvesting efficiency of 69.24% due to the best oscillating strength character. Moreover, the solvent effect is the important aspect regarding the dye oxidation potential stabilization as well as the electron injection driving force.

scholarly journals Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

2019 ◽  
Author(s):  
Ibrahim Olasegun Abdulsalami ◽  
Banjo Semire ◽  
Issa Adewale Bello
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Experimental Studies ◽  
Dye Sensitized Solar Cells ◽  
Structural Effects ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Sensitized Solar Cells

After experimental studies on the application of anthocyanidins as sensitizers in dye-sensitized solar cells (DSSCs) we have used computational methods to further elucidate the data obtained in the experimental study. In this study structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), to improve the efficiency of DSSCs were investigated, using quantum chemical method, the density functional theory (DFT), to calculate parameters such as frontier molecular orbitals, band gap energies, reactivity descriptors.<br>

scholarly journals Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

2019 ◽  
Author(s):  
Ibrahim Olasegun Abdulsalami ◽  
Banjo Semire ◽  
Issa Adewale Bello
Keyword(s):  
Solar Cells ◽  
Density Functional ◽  
Experimental Studies ◽  
Dye Sensitized Solar Cells ◽  
Structural Effects ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Dye Sensitized ◽  
The Density Functional Theory ◽  
Sensitized Solar Cells

After experimental studies on the application of anthocyanidins as sensitizers in dye-sensitized solar cells (DSSCs) we have used computational methods to further elucidate the data obtained in the experimental study. In this study structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), to improve the efficiency of DSSCs were investigated, using quantum chemical method, the density functional theory (DFT), to calculate parameters such as frontier molecular orbitals, band gap energies, reactivity descriptors.<br>

2-Hexylthiophene-substituted Alizarin-based (D–π–A) Organic Dyes for Dye-sensitized Solar Cell Applications: Density Functional Theory and UV–Vis Studies

2020 ◽  
pp. 174751982092245
Author(s):  
Ismail Abubakari ◽  
Surendra Babu ◽  
Said Vuai ◽  
John Makangara
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Electron Injection ◽  
Basis Sets ◽  
Functional Theory ◽  
Oh Groups ◽  
Dye Sensitized

This work reports density functional theory and time-dependent density functional theory calculations of the optimized geometries, electronic structures and optical properties of molecular dyes D1, D2, D3, D4, D5, and D6 formulated through substitution of 2-hexylthiophene to alizarin using the hybrid functional B3LYP and 6-31G (d,p) basis sets. The dyes are considered as potential pigments for dye-sensitized solar cells. For all dyes, HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) analysis results in positive outcomes upon electron injection to semiconductors and subsequent dye regeneration by the electrolyte. It is found that charge transfer is from the thiophene and unsubstituted ring of alizarin to the substituted ring of alizarin containing C=O and OH groups. The C=O groups are observed to be very important in strengthening the dyes as they are revealed to be the anchoring group bonding to the TiO2 semiconductor. Comparatively, dye D6 is observed to possess high absorption ability and electron injection power through a study of the light-harvesting efficiency and injection driving force (Δ Ginject). The estimated values of open-circuit voltage ( Voc) for the computed dyes are also presented. Decisively, all the considered dyes prove to be useful as potential photosensitizers in solar cells using a TiO2 semiconductor and [Formula: see text] coupling electrolyte.

scholarly journals Influence of “Productive” Impurities (Cd, Na, O) on the Properties of the Cu2ZnSnS4 Absorber of Model Solar Cells

2021 ◽  
Vol 58 (6) ◽  
pp. 13-23
Author(s):  
D. Sergeyev ◽  
N. Zhanturina ◽  
A. Aizharikov ◽  
A.I. Popov
Keyword(s):  
Solar Cells ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Generalized Gradient ◽  
Absorption Bands ◽  
Functional Theory ◽  
The Density Functional Theory

Abstract The study focuses on the optical properties of the CZTS multicomponent semiconductor absorber with 3 % “production” impurities of Cd, Na, O within the framework of the density functional theory using the generalized gradient approximation and the SCAPS program, as well as investigates their influence on the performance and efficiency of CZTS-solar cells. The results showed that the introduction of Cd, Na, O impurities would lead to a decrease in the intensity of the absorption bands at 2.06 eV and 2.55 eV. The density of states CZTS: (Cd, Na, O) was determined from first principles, and it was revealed that impurities of Cd and O atoms would lead to a decrease in the band gap (to 0.9 eV and 0.79 eV), and an increase in Na impurity absorption (1.2 eV). It was also found that a decrease in the band gap led to a decrease in the open circuit voltage, and it was also shown that “industrial” impurities led to a decrease in the efficiency of energy conversion of solar cells to 2.34 %.

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.

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
Laura Cecilia Bichara ◽  
Hernán Enrique Lanús ◽  
Evelina Gloria Ferrer ◽  
Mónica Beatriz Gramajo ◽  
Silvia Antonia Brandán
Keyword(s):  
Citric Acid ◽  
Force Field ◽  
Density Functional ◽  
Solid Phase ◽  
Dft Method ◽  
Electronic Charge ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atoms In Molecules Theory ◽  
Best Fit

We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G∗ and B3LYP/6-311++ methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242  together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.

scholarly journals Chloroquine drug and Graphene complex for treatment of COVID-19

2020 ◽  
Author(s):  
Saeedeh Mohammadi ◽  
Mohammad Esmailpour ◽  
Mina Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Complex State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electrical Properties ◽  
Suitable Structure ◽  
Drug Complex

Abstract This paper is a new step in helping the treatment of coronavirus by improving the performance of chloroquine drug. For this purpose, we propose a complex of chloroquine drug with graphene nanoribbon (GNR) scheme. We compute the structural and electrical properties and absorption of chloroquine (C18H26ClN3) and GNR complex using the density functional theory (DFT) method. By creating a drug and GNR complex, the density of states of electrons increases and the energy gap decreases compared to the chloroquine. Also, using absorption calculations and spectrums such as infrared and UV-Vis spectra, we showed that GNR is a suitable structure for creating chloroquine drug complex. Our results show that the dipole moment, global softness and electrophilicity for the drug complex increases compared to the non-complex state. Our calculations can be useful for increasing performance and reducing the side effects of chloroquine, and thus can be effective in treating coronavirus.

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