Modulation on Dye/TiO<sub>2</sub>Bending Energy and Charge Transfer to High Performance Triphenylamine Based Sensitizers in Solar Cells: A DFT Study

In this study, the photovoltaic properties and the effects of modifying phosphonic acid-based dye-sensitized solar cell (DSSC) via an electron-withdrawing moiety were theoretically investigated using density functional theory methodology. According to the results, the inclusion of the C C and the electron-withdrawing CN moieties exhibits a decrease in the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap and a redshift in the absorption spectra. The photoelectric conversion efficiency (PCE) for the T4BTD-A dye was estimated to be about 6.57% under the standard AM 1.5G solar radiation, which is in excellent agreement with its measured value of 6.40%, suggesting that the calculation scheme is consistent. In addition, the predicted PCE value after elongation of T4BTD-A by C C and cyanure (CN) has increased to 7.11% and (7.82%, 8.09%), respectively. The addition of CN electron-withdrawing moiety also enhances the PCE of the studied dyes, while the position of CN moiety has a slight effect on the PCE of the studied dyes. Finally, the calculation suggests that the CCCN1 and CCCN2 are good candidates as efficient sensitizers for DSSC applications.

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“…The adsorption energies of the dyes bound to the (TiO 2 ) 9 surfaces have been defined as follows [ 46 ] :

E_{adsorption} = E_{Dye - {(Ti {normalO}_{2})}_{9}} - ((), E_{{((), Ti O_{2})}_{9}} + E_{Dye})

…”

Section: Resultsmentioning

confidence: 99%

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study

Fadili

Fahim

Bouzzine

et al. 2020

Int J of Quantum Chemistry

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“…Metal oxides and hydroxides have taken a strong place among the materials used in electronic components [1,2], solar cells [3], chemical current sources [4,5], sensors [6], and other devices [7,8]. Nanostructured oxide and hydroxide materials expand the capabilities of existing systems by improving their performance.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the characteristics of sulfurized electrochromic Ni(OH)2-PVA films deposited on transparent substrates

Kotok

Кovalenko

Nafeev

et al. 2022

EEJET

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Obtaining new types of composite coatings for various purposes is the most important direction in chemistry. The synthesis of composite hydroxide-sulfide compounds can be useful in various areas of applied electrochemistry. Using a simple two-step method, thin films composed of nickel hydroxide sulfide-polyvinyl alcohol were formed. The production of nickel hydroxide sulfide-polyvinyl alcohol composite was carried out by holding the nickel hydroxide-polyvinyl alcohol composite coating formed on the glass electrode with an electrically conductive substrate in a solution of 0.03 M Na2S for 10 minutes. The formation of nickel sulfide on the surface of nickel hydroxide was shown indirectly. It was shown that there were no changes in morphology after the treatment of the electrode in sodium sulfide solution. As a result of the treatment, the electrochemical and electrochromic characteristics changed. There was some deterioration in the average coloration depth from 55 % to 49 % for the electrode containing nickel sulfide. The electrochemical characteristics also deteriorated slightly after the formation of the sulfide film, namely, the specific capacitance, which went to the passage of anodic and cathodic processes. However, the capacitance efficiency increased from 83 % to 87 % for the sulfide-treated film. Despite this, this simple method is considered to be potentially promising for the formation of electrodes for use in other electrochemical devices. In addition, due to the treatment in a sodium sulfide solution, it became possible to roughly determine the size of the nickel hydroxide clusters in the nickel hydroxide-polyvinyl alcohol composite coating. These clusters did not exceed 430 nm in size, which was almost equal to the lower limit of the wavelength of the visible spectrum.

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Modulation on Dye/TiO₂Bending Energy and Charge Transfer to High Performance Triphenylamine Based Sensitizers in Solar Cells: A DFT Study

Cited by 2 publications

References 26 publications

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study

Investigation of the characteristics of sulfurized electrochromic Ni(OH)2-PVA films deposited on transparent substrates

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Modulation on Dye/TiO2Bending Energy and Charge Transfer to High Performance Triphenylamine Based Sensitizers in Solar Cells: A DFT Study

Cited by 2 publications

References 26 publications

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study

Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study

Investigation of the characteristics of sulfurized electrochromic Ni(OH)2-PVA films deposited on transparent substrates

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Modulation on Dye/TiO₂Bending Energy and Charge Transfer to High Performance Triphenylamine Based Sensitizers in Solar Cells: A DFT Study