Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate bridge and fluorination of acceptor units for effective D–π–A dye-sensitized solar cells: DFT–TDDFT approach

Semire, Banjo; Oyebamiji, Abel Kolawole; Odunola, O. A.

doi:10.1007/s11164-016-2735-0

Cited by 19 publications

(16 citation statements)

References 50 publications

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“…The NBO charges were calculated from the optimized dye structures in the ground state to elucidate delocalization of the electron density and intramolecular charge transfer mechanism [ 31 , 55 ] of D-A 2 -π-A 1 dyes as shown in Table 2 . Since an additional donor was used to enrich the electron donating group, the duo was taken as a donor unit.…”

Section: Resultsmentioning

confidence: 99%

“…Due to the unmatched HOMO energies of P3 and P4 for a good sensitizer, as explained earlier, P2 is considered to exhibit the longest wavelength. It can be concluded that 2-hexylthiophene possesses high optical and structural stability to expand the absorption wavelength of the dye sensitizer [ 31 ]. All the sensitizers possess HOMO-LUMO molecular orbital showing π-π∗ transition with over 96% orbital contribution.…”

Section: Resultsmentioning

confidence: 99%

“…Looking at the relationship between chemical hardness and energy gap in Figure 6 , it can be concluded that chemical hardness is directly proportional to the HOMO-LUMO gap. Low chemical hardness and high LHE is significant for effective charge transfer and the better dye sensitizer [ 31 ]. So P2 is expected to perform better as a good sensitizer in the photovoltaic cell.…”

Section: Resultsmentioning

confidence: 99%

“…Higher oxidation potential and lower aromatic energy of furan as π-spacer has been reported to aid stability of the dye and improve power conversion efficiency [ 30 ] amongst many other π-spacers such as pyrrole, thiazole, benzene or thiophene used in the study of organic dyes [ 14 , 25 , 31 ]. According to Buene and co-workers [ 32 ], furan π-spacer performed better than popular π -spacers such as thiophene and phenyl, therefore the use of furan as π-spacer is encouraged to facilitate intramolecular charge transfer from donor to acceptor [ 14 ].…”

Section: Introductionmentioning

confidence: 99%

“…Several architectural designs such as D-A, D-π-A, D-A-π-A [ 11 , 14 , 30 , 31 ], have helped in the design of many highly efficient organic dyes. Absorption spectra of D-A and D-π-A structured organic dyes were found to be narrow, which is not beneficial for higher short-circuit current density [ 14 , 17 ].…”

Section: Introductionmentioning

confidence: 99%

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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

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

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Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

et al. 2022

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Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

et al. 2020

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Modulation of metal free organic (MFO) molecules become imperative to researchers to obtain low-cost sensitizer for dye sensitized solar cells (DSSCs) purposes. A series of metal free phenothiazine-based (PTZ) organic dyes are designed and optimized as sensitizers for DSSCs application. Their electronic and optical properties were probed using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) approaches. Effects of additional donor unit, π-conjugation bridges, and benzothiadiazole (BTDA) were investigated. Introducing BTDA in the acceptor unit leads to the tailoring of the energy band gap and promotion of charge transfer within donor and anchor groups with increased effective parameters in DSSC efficiency. The addition of diphenylamine, triphenylamine, or hexyloxyphenyl to the PTZ unit increased electron delocalization and enhanced intramolecular charge transfer. Changing π-spacer from phenyl to thiophene has a great effect on the electronic properties and absorption spectra of the dyes. The relationship between light harvesting efficiency (LHE) and chemical hardness (ƞ) shows that structural design that consists of BTDA and thiophene as π-spacer tends most towards excellent performance as dye sensitizers in DSSCs.

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Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate bridge and fluorination of acceptor units for effective D–π–A dye-sensitized solar cells: DFT–TDDFT approach

Cited by 19 publications

References 50 publications

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

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

Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes

Design and theoretical study of phenothiazine-based low bandgap dye derivatives as sensitizers in molecular photovoltaics

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