Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Delgado-Montiel, Tomás; Soto-Rojo, Rody; Baldenebro-López, Jesús; Glossman‐Mitnik, Daniel

doi:10.3390/molecules24213897

Cited by 21 publications

(5 citation statements)

References 89 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recently, two compounds, TP2Py and TP2(3)Bzim, have been found to trigger cell death in response to one or two-photon excitation, which can yield promising results in two-photon photodynamic therapy [ 32 ]. Furthermore, the applications of triphenylamine in quantum dot light-emitting diodes [ 33 ] and dye-sensitized solar cells [ 34 ] should not be underestimated.…”

Section: Introductionmentioning

confidence: 99%

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

Wang

et al. 2021

Materials

View full text Add to dashboard Cite

The photoinduced charge transfer process of a D-π-A molecule (W1) and three D-D-π-A molecules (WS5–WS7) with triphenylamine as a donor was studied theoretically. D-D-π-A molecules are formed by inserting donors between the triphenylamine and π-linker (π-bridge) on the base of the W1 molecule. The results showed that donor insertion resulted in a red shift in the absorption spectrum, and the absorption intensity increased to a certain extent. A visualization method was used to observe the charge transfer of the four molecules in the process of one- and two-photon absorption (TPA). The local excitation enhanced charge transfer excitation in the TPA process was analyzed and discussed, and the insertion of the thiazolo[5,4-d]thiazole donor showed the largest TPA cross-section. This work contributed to the profound understanding of D-D-π-A molecules and the design of large cross-section TPA molecules.

show abstract

Section: Introductionmentioning

confidence: 99%

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

Wang

et al. 2021

Materials

View full text Add to dashboard Cite

show abstract

“…The ƞ values of all the optimized dyes are listed in Table 6 . The dye used for DSSC should exhibit a low value of ƞ to generate better short-circuit current density which results in excellent photoelectric conversion efficiency [ 71 ]. The calculated ƞ values for P1, P2 and P5–P8 ranges from 3.83 to 4.09 eV P1, P5 and P7 have the same HOMO-LUMO gap (1.97 eV) but different values of ƞ.…”

Section: Resultsmentioning

confidence: 99%

“…The electrodonating power (ω − ) has been described as the ability of a molecule to release electron whereas electroaccepting power (ω + ) show the electron acceptor capability of a molecule [ 71 ]. A smaller value of ω − of a system makes it a better donor of electron density while a greater ω + value corresponds to a better capability of accepting electron density.…”

Section: Resultsmentioning

confidence: 99%

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Afolabi

Semire

Idowu

2021

Heliyon

View full text Add to dashboard Cite

Modulation of molecular features of metal free organic dyes is important to present sensitizers with competing electronic and optical properties for dye sensitized solar cells (DSSCs). The D-A 2 -π-A 1 molecular design based on phenothiazine skeleton (D) connected with benzothiadiazole (A 2 ) linked with furan π-spacer and acceptor unit of cynoacrylic acid (A 1 ) were fabricated and examined theoretically for possible use as DSSCs. Density functional theory (DFT) and time dependent density functional theory TDDFT were used to study the effect of additional donors on the photophysical properties of the dyes. Eight (8) different donor subunits were introduced at C7 of phenoxazine based dye skeleton to extend the π-conjugation, lower HOMO-LUMO gap (E g ) and improve photo-current efficiency of the dye sensitizer. All the dye sensitizers (except P3 and P4) exhibited capability of injecting electrons into the conduction band of the semiconductor (TiO 2 ) and regenerated via redox potential (I − /I 3 - ) electrode. Attachment of 2-hexylthiophene (P2) remarkably lowered the E g , extended π-electron delocalization, hence, gives higher absorption wavelength (λ max ) at 752 nm. The donor subunit containing 2-hexylthiophene (P2) presented the best chemical hardness, open circuit voltage (V oc ), and other comparable electronic properties, making P2 the best DSSC candidate amongst the optimized dyes. The reported dyes would be interesting for further experimental research.

show abstract

“…Xie et al [31,32] investigated the influence of electric field direction on the photovoltaic performance of arylamine organic dye sensitizers. Delgado-Montiel [33] studied the effect of azomethine containing π-bridges on the efficiency of the dye sensitizers. Maurya et al [34] reported using a natural dye extracted from Cassia fistula as a photosensitizer and fabricated a TiO 2 -based DSSC that exhibited η = 0.21.…”

Section: Introductionmentioning

confidence: 99%

Insights from Density Functional Theory on the Feasibility of Modified Reactive Dyes as Dye Sensitizers in Dye-Sensitized Solar Cell Applications

Dindorkar¹,

Yadav

2022

Solar

View full text Add to dashboard Cite

Recently, reactive dyes have attracted a lot of attention for dye-sensitized solar cell applications. This study endeavors to design dye sensitizers with enhanced efficiency for photovoltaic cells by modifying the reactive blue 5 (RB 5) and reactive brown 10 (RB 10) dyes. Three different strategies were used to design the sensitizers, and their efficiency was compared using the density functional theory (DFT). The optimized geometry, bang gap values, the density of states, electrostatic potential surface analysis, and theoretical FT-IR absorption spectra of the sensitizers were obtained. In the first strategy, functional groups (electron-donating (C2H5), electron-withdrawing (–NO2) groups) were anchored onto dye molecules, and their effect on the charge transport properties was evaluated using the DFT analysis. The latter two designs were based on a donor-π-acceptor strategy. The second design consisted of intramolecular donor-acceptor regions separated by a benzodithiophene-based π-spacer. In the third strategy, an external acceptor unit was attached to the dye molecules through the benzodithiophene-based π-spacer. The electron-donating strengths of donor moieties in the donor-π-acceptor systems were studied using B3LYP/6-31G level DFT calculations. The quantum chemical analysis of the three designs revealed that the anchoring of functional groups (–NO2 and C2H5) on the dye molecules showed no impact on the charge transport properties. The introduction of a benzodithiophene-based π-spacer improved the conjugation of the dye sensitizers, which enhanced the electron transport properties. The electron transport properties further improved when an external acceptor unit was attached to the dye molecule containing a π-spacer. It was thus concluded that attaching an external acceptor unit to the donor dye molecule containing a π-spacer produced desired results for both of the dyes.

show abstract

Theoretical Study of the Effect of Different π Bridges Including an Azomethine Group in Triphenylamine-Based Dye for Dye-Sensitized Solar Cells

Cited by 21 publications

References 89 publications

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

Physical Mechanism of Photoinduced Charge Transfer in One- and Two-Photon Absorption in D-D-π-A Systems

Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Insights from Density Functional Theory on the Feasibility of Modified Reactive Dyes as Dye Sensitizers in Dye-Sensitized Solar Cell Applications

Contact Info

Product

Resources

About