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

Rashid, Al Mamunur; Hayati, Dini; Kwak, Kyungwon; Hong, Jongin

doi:10.3390/nano10050914

Cited by 66 publications

(26 citation statements)

References 51 publications

(59 reference statements)

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“…Additionally, the HOMO levels of CV 0 and CV iso were calculated to be −5.14 eV and −5.33 eV, respectively. These values are lower than the redox potential of the iodide ion/triiodide ion (I − /I 3 − , −4.8 eV), which is a common redox couple in the electrolyte solution in DSSCs [10][11][12]27]. This result indicates that the oxidized CV 0 and CV iso formed by electron injection can be regenerated in the electrolyte.…”

Section: Characteristics Of CVmentioning

confidence: 86%

“…The LUMO levels of CV 0 and CV iso were calculated to be −2.55 eV and −2.42 eV, respectively. These values are much higher than the CB level of TiO 2 (−4.0 eV) [10][11][12]27], which indicates the possibility of electron injection from the LUMO of CV 0 and/or CV iso to the CB of TiO 2 . Additionally, the HOMO levels of CV 0 and CV iso were calculated to be −5.14 eV and −5.33 eV, respectively.…”

Section: Characteristics Of CVmentioning

confidence: 87%

“…In addition, the oscillator strengths (f ) at λ max were calculated to be 0.513 and 0.5968, respectively. Good light-harvesting efficiency (LHE) is important for obtaining high photocurrent in TiO 2 -based photocatalysts and DSSCs; this parameter can be calculated from the f values using the following equation [10,11,27]:…”

Section: Characteristics Of CVmentioning

confidence: 99%

“…The MEPs of isolated CV-OTES-C2 and CV-OTES-C2 adsorbed on the TiO 2 cluster were calculated to complement the FMO calculations and DOS spectra (Figure 10). The MEP identifies the nucleophilic reaction sites and electrophilic reaction sites [27]. In all dyes, the imino moiety exhibited the highest nucleophilic potential.…”

Section: Fmo Dos Spectra and Mep Of Cv-otes-c2 Adsorbed On The Tio 2 Clustermentioning

confidence: 99%

“…J sc and V oc are important factors in the enhancement of the PCE. J sc is defined by the following equation [10,11,27]:…”

Section: Simulated Short-circuit Current Densitymentioning

confidence: 99%

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Computational Study of Cresyl Violet Covalently Attached to the Silane Coupling Agents: Application to TiO2-Based Photocatalysts and Dye-Sensitized Solar Cells

Takeshita

2020

Nanomaterials

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The covalent attachment of photosensitizing dyes to TiO2 using silane coupling agents (SCAs) is a promising strategy for enhancing the photocatalytic activity of TiO2-based photocatalysts and the photovoltaic conversion of dye-sensitized solar cells (DSSCs). This approach can control the geometry and orientation of the photosensitizing dye on the TiO2 surface. In this study, a density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation was carried out on cresyl violet (CV) covalently attached to SCAs with a terminal oxirane group (OTES–Cn) to reveal the influence of OTES–Cn on the geometry of the photosensitizing dyes. The potential of CV covalently attached to OTES–Cn (CV–OTES–Cn) to act as a photosensitizing dye was also analyzed. The hydroxyl group formed by the epoxy-opening reaction between CV and OTES–Cn strongly influenced the geometry of CV–OTES–Cn, which was attributed to a CH–O interaction. Additionally, TD-DFT, frontier molecular orbital and molecular electrostatic potential calculations revealed that CV–OTES–Cn has excellent optical properties and electron injection ability. In particular, the characteristics of the unbent conformation of CV–OTES–Cn are expected to contribute significantly to the photocurrent in TiO2-based photocatalysts and DSSCs. These findings enhance the understanding of the covalent attachment strategy using SCAs and contribute to improving TiO2-based photocatalysts and DSSCs.

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Section: Characteristics Of CVmentioning

confidence: 86%

Section: Characteristics Of CVmentioning

confidence: 87%

Section: Characteristics Of CVmentioning

confidence: 99%

Section: Fmo Dos Spectra and Mep Of Cv-otes-c2 Adsorbed On The Tio 2 Clustermentioning

confidence: 99%

“…J sc and V oc are important factors in the enhancement of the PCE. J sc is defined by the following equation [10,11,27]:…”

Section: Simulated Short-circuit Current Densitymentioning

confidence: 99%

See 3 more Smart Citations

Computational Study of Cresyl Violet Covalently Attached to the Silane Coupling Agents: Application to TiO2-Based Photocatalysts and Dye-Sensitized Solar Cells

Takeshita

2020

Nanomaterials

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Effects of π‐conjugation on the charge‐transport properties of hole‐transporting materials featuring diphenylamine‐π‐quinacridone for perovskite solar cells: A theoretical study

Rashid

Kim

Long

et al. 2022

Bulletin Korean Chem Soc

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Density functional theory (DFT), time‐dependent DFT, and Marcus theory were used to probe the optoelectronic and charge‐transport properties of compounds obtained by inserting long‐chain aliphatic alkenes or condensed aromatic rings between the planar quinacridone core and the terminal donor diphenylamine moiety of a reference hole‐transporting material (HTM). Compared to the reference HTM, its newly designed derivatives showed lower‐lying highest occupied molecular orbitals that were well matched in energy with the valence band maximum of a representative perovskite absorber. HTMs obtained via the insertion of condensed aromatic rings showed higher hole mobilities than those obtained via the insertion of aliphatic alkenes. Overall, hole mobility was mainly influenced by the charge‐transfer integral, while other factors, such as the hole reorganization energy, hole hopping rate, and centroid distance, had only minor effects.

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Development of photoluminescent viscose fibers integrated with polymer containing lanthanide‐doped phosphor

Hameed,

Alamrani,

Sallam

et al. 2023

Microscopy Res & Technique

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Smart clothing refers to textiles that can sense an external stimulus by changing their physical properties such as colorimetric and fluorescent fabrics. The pad‐dry‐curing coloration approach was used to apply a luminous and hydrophobic composite coating onto cellulose‐based materials. This novel method includes incorporating phosphor nanoparticles made from lanthanide‐doped strontium aluminum oxide (LSAO) into room temperature vulcanizing silicone rubber (RTV). The LSAO nano‐sized particles (3–8 nm) must be mixed evenly throughout RTV without aggregation to allow for the formation of a colorless layer onto viscose surface. Pad‐dry‐curing the film onto viscose cloth worked well at room temperature. The contact angles of the luminous fibers enhanced from 138.6° to 158.2° as the LSAO ratio increased. The antimicrobial and ultraviolet (UV) protection of the LSAO‐finished viscose were investigated. The transparent fluorescent film on viscose surface was excited at 367 nm to display an emission peak at 518 nm. According to CIE Lab coordinates and luminescence analyses, the fluorescent viscose fibers showed various colors, including white under visible light, intense green beneath UV device, and greenish‐yellow under darkness. The comfort properties of the LSAO‐finished viscose were assessed by measuring their bend length and permeability to air. Transmission electron microscopic analysis of LSAO nanoparticles was explored. Energy dispersive x‐ray, x‐ray fluorescence, and scanning electron microscopy were utilized to describe the spectroscopic outcomes of the treated textiles. The colorfastness of the LSAO‐finished viscose fabrics was examined. The coated fabrics exhibited a non‐fatigable reversible luminous photochromism in response to UV illumination.Research Highlights Multifunctional LSAO@RTV nanocomposite was pad‐dry‐cured onto viscose textile. Photochromism to green under UV light and greenish‐yellow in the dark was detected. Efficient antimicrobial, UV protective, and superhydrophobic activity were observed. The antimicrobial properties were maintained for 24 washing cycles. Pad‐dry‐cured viscose showed good comfortability and photostability.

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

Cited by 66 publications

References 51 publications

Computational Study of Cresyl Violet Covalently Attached to the Silane Coupling Agents: Application to TiO2-Based Photocatalysts and Dye-Sensitized Solar Cells

Computational Study of Cresyl Violet Covalently Attached to the Silane Coupling Agents: Application to TiO2-Based Photocatalysts and Dye-Sensitized Solar Cells

Effects of π‐conjugation on the charge‐transport properties of hole‐transporting materials featuring diphenylamine‐π‐quinacridone for perovskite solar cells: A theoretical study

Development of photoluminescent viscose fibers integrated with polymer containing lanthanide‐doped phosphor

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