A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: an approach to suppressing agglomeration of dye molecules

Saha, Anusuya; Ganguly, Bishwajit

doi:10.1039/c9ra10898j

Cited by 19 publications

(13 citation statements)

References 48 publications

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“…Using the f values, light‐harvesting efficiency (LHE) can be calculated by the following equation: [7a,14]

true LHE = 1 - 10^{- f}

…”

Section: Resultsmentioning

confidence: 99%

“…where FF and I 0 are the fill factor and incident light flux, respectively. J sc plays a key role in determining the PCE of DSSCs and is defined by the following equation: [7a,14,18]

true J_{sc} = \int (LHE (λ) \times Φ_{inject} \times η_{collect}) d λ,

…”

Section: Resultsmentioning

confidence: 99%

“…Φ inject is related to the driving force of electron injection (▵ G inject ) from the excited dyes to the CB of TiO 2 . ▵ G inject can be estimated via the following equation: [7a,14,18]

true Δ G_{inject} = E_{dye *} - E_{CB} = (E_{dye} - E_{S 1}) - E_{CB},

…”

Section: Resultsmentioning

confidence: 99%

“…J sc is also affected by the regeneration efficiency of the oxidized dye (η reg ). The driving force of dye regeneration (~G reg ) plays a role in the determination of η reg and is expressed by the following equation: [14,19] DG reg ¼ E redox À E dye , (5) where E redox denotes the redox potential of I À /I 3 À (À 4.8 eV) in an electrolyte solution. [7a,12,15] For E-MPDNA-OTES,~G reg of A2 was lower than that of A1.…”

Section: Simulated Short-circuit Current Density (J Sc ) and Open-circuit Voltage (V Oc )mentioning

confidence: 99%

“…In DSSCs, V oc is another important factor that affects the PCE. As is well-known, the V oc of a DSSC can be calculated from the following equation: [14,20] eV oc ¼ E LUMO À E CB , (6) where E LUMO indicates the LUMO level of the photosensitizing dye adsorbed on the TiO 2 cluster. The eV oc values of DSSCs containing E-MPDNA-OTES or Z-MPDNA-OTES were calculated to be ∼ 1.10 eV, and it appears that the difference in the conformation of MPDNA-OTES does not significantly affect V oc (Table 3).…”

Section: Simulated Short-circuit Current Density (J Sc ) and Open-circuit Voltage (V Oc )mentioning

confidence: 99%

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DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

Takeshita

2021

ChemistrySelect

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Herein, density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of 4-[(4-methoxyphenyl)diazenyl] naphthalen-1-amine (MPDNA) covalently attached to a silane coupling agent (SCA) (namely, 4-(triethoxysilyl)butane-1,2-epoxide (OTES)) with a terminal oxirane group (MPDNA-OTES) were performed to determine the influence of SCAs on the geometry of photosensitizing dyes with multiple photoisomers or conformers. CHÀ O interaction between the hydroxyl group, which was formed by an epoxy ring-opening reaction between MPDNA and OTES, and the 1-naphthylamine moiety resulted in two conformers of MPDNA-OTES. The dominant trans-isomer conformation of MPDNA-OTES indicates a high driving force of electron injection (À 1.61 eV) and significantly contributes to the photocurrent in dye-sensitized TiO 2 catalysts and dyesensitized solar cells. It is concluded that by combining OTES and a photosensitizing dye containing a 1-naphthylamine moiety, the CHÀ O interaction can be utilized to regulate the geometry of the dye to realize characteristics favorable for electron injection into the conduction band of TiO 2 .

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“…Using the f values, light‐harvesting efficiency (LHE) can be calculated by the following equation: [7a,14]

true LHE = 1 - 10^{- f}

…”

Section: Resultsmentioning

confidence: 99%

“…where FF and I 0 are the fill factor and incident light flux, respectively. J sc plays a key role in determining the PCE of DSSCs and is defined by the following equation: [7a,14,18]

true J_{sc} = \int (LHE (λ) \times Φ_{inject} \times η_{collect}) d λ,

…”

Section: Resultsmentioning

confidence: 99%

“…Φ inject is related to the driving force of electron injection (▵ G inject ) from the excited dyes to the CB of TiO 2 . ▵ G inject can be estimated via the following equation: [7a,14,18]

true Δ G_{inject} = E_{dye *} - E_{CB} = (E_{dye} - E_{S 1}) - E_{CB},

…”

Section: Resultsmentioning

confidence: 99%

Section: Simulated Short-circuit Current Density (J Sc ) and Open-circuit Voltage (V Oc )mentioning

confidence: 99%

Section: Simulated Short-circuit Current Density (J Sc ) and Open-circuit Voltage (V Oc )mentioning

confidence: 99%

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DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

Takeshita

2021

ChemistrySelect

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Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell

Paul

Sarkar

2022

J of Physical Organic Chem

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Three push‐pull dyes with triphenylamine as donor, thiophene as spacer and fullerene‐based acceptors have been designed using density functional theory (DFT) for dye‐sensitized solar cells (DSSCs). Here, we have done a systematic case study by varying the acceptor of dye. PCBM type of acceptors are chosen. However, the main focus lies on the fact that fullerene C60, which is used as conventional fullerene in PCBM, is replaced by C30. Further, two more structures are derived, where C30 is changed by two of its doped counterparts, C10B10N10 and C10B10P10. Structural integrity of these dyes is checked and found to be stable. Their electronic properties also provide a good insight into their characteristics. Highest occupied molecular orbital (HOMO) energy level of the dyes is positioned under the redox potential of redox couple, , which means that the dyes can be regenerated. LUMO energy value of dyes with C30 and C10B10N10 lies above the conduction band of semiconductor, TiO2, and hence electrons from the excited state of the dyes can be injected into the conduction band edge of TiO2. For C10B10P10, lowest unoccupied molecular orbital (LUMO) lies slightly below the conduction band of TiO2 (for B3LYP functional). Therefore, few more configurations of C10B10P10 have been checked by replacing B and P atoms with C atoms. Notably, incorporation of solvent rules out this exception and all the dyes become eligible for electron regeneration also. Time‐dependent DFT (TDDFT) studies throw light on their photochemical properties, which is one of the interim criteria for any system getting selected as a dye in the DSSCs.

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Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach

Nicksonsebastin

Pounraj²,

Prasath

2022

J Mol Model

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A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: an approach to suppressing agglomeration of dye molecules

Abstract: This work reports homoconjugated norbornylogous spacers to supress agglomeration of dye molecules with improved efficiency of dye sensitized solar cells.

Cited by 19 publications

References 48 publications

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach

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A DFT study to probe homo-conjugated norbornylogous bridged spacers in dye-sensitized solar cells: an approach to suppressing agglomeration of dye molecules

Abstract: This work reports homoconjugated norbornylogous spacers to supress agglomeration of dye molecules with improved efficiency of dye sensitized solar cells.

Cited by 19 publications

References 48 publications

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO2 Catalyst and Dye‐Sensitized Solar Cell Applications

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO2 Catalyst and Dye‐Sensitized Solar Cell Applications

Designing of PC31BM‐based acceptors for dye‐sensitized solar cell

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach

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DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

DFT and TD‐DFT Study on Azobenzene‐Based Dye Covalently Attached to Silane Coupling Agents: Toward Dye‐Sensitized TiO₂ Catalyst and Dye‐Sensitized Solar Cell Applications

Designing of PC₃₁BM‐based acceptors for dye‐sensitized solar cell