Effects of the bridge unit in D‐π‐A architecture to improve light harvesting efficiency at DSSCs: A first principle theoretical study

Madhu, P.; Anbarasan, P. M.

doi:10.1002/ep.12787

Cited by 6 publications

(2 citation statements)

References 47 publications

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“…The N ‐substituted TBT end groups increase the LHE ability, which increases in the order TPAP‐TBT1 < TPAP‐TBT3 < TPAP‐TBT2. The calculated LHE values were in accordance with similar structures 46 . The excited electron injections from the dyes to the semiconductor surface (TiO 2 ) are investigated through the ΔG inject calculation from Equations () and ().…”

Section: Resultssupporting

confidence: 63%

“…The calculated LHE values were in accordance with similar structures. 46 The excited electron injections from the dyes to the semiconductor surface (TiO 2 ) are investigated through the ΔG inject calculation from Equations ( 4) and (5). The calculated ΔG inject is negative for all the dyes, which is favorable for the injection of the electrons to the TiO 2 conduction band (Table 3).…”

Section: Resultsmentioning

confidence: 99%

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Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Ibrahim

El‐Shafai

El‐Mehasseb

et al. 2021

Intl J of Energy Research

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Nonfullerene acceptors (NFAs) have been recently explored to tune the organic dye-sensitized solar cells. We designed three alkyl derivatives of NFAs from thiobarbituric acid (TBT1) decorated the triphenylamine featuring pyrrole unit (TPAP) to yield TPAP-TBT1, TPAP-TBT2, and TPAP-TBT3 for the potential activity in solar cell applications. Density functional theory (DFT) calculations using B3LYP level of theory and b3lyp/6-311g(d) basis set was used for the structures optimization. The TD-DFT calculations were performed for the structures orbitals (HOMO and LUMO) calculations. The electronic structures of TPAP-TBT2 derivative show the transethyl group on the structure, which facilitates the binding (−15.6 kcal/mol) to the semiconductor surface (TiO 2 ) rather than the steric-hindered N-benzyl derivative (−13.1 kcal/ mol). TBT alkyl substituents facilitate the intramolecular charge transfer within the dyes and improved the D-π-A electron mobility and the solar cell efficiency. The N-ethyl and N-benzyl derivatives showed better performance with respect to the calculated ΔG inject (−1.27) and (−1.22) and V OC values (1.45) and (1.40), respectively.

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Section: Resultssupporting

confidence: 63%

Section: Resultsmentioning

confidence: 99%

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Ibrahim

El‐Shafai

El‐Mehasseb

et al. 2021

Intl J of Energy Research

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Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study

Elias¹,

Sivalingam²,

Madhu

2020

Chem. Pap.

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In this study, we designed perylene-based organic dye for D-π-A architecture. First, screening the well electron-rich and electron-deficient donor and π-spacer group for efficient dye sensitizer for DSSCs have been simulated using DFT and TD-DFT methods. The theoretical results have shown that the LUMO and HOMO energy levels of the design dyes can ensure a positive effect on the process of electron injection and dye regeneration. The main factors of short-circuit current density influence the light harvesting efficiency and the electron injection rate. On the other hand, electron dipole moment is controlled by the open circuit photovoltage, which improves higher-efficiency photovoltaic devices. The calculated results of the design dye reveal that dye D3 can be used as a potential sensitizer for DSSCs.

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Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation

Deogratias

Seriani

Pogrebnaya

et al. 2020

Journal of Molecular Graphics and Modelling

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Effects of the bridge unit in D‐π‐A architecture to improve light harvesting efficiency at DSSCs: A first principle theoretical study

Cited by 6 publications

References 47 publications

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell

Influence of the donor and conjugation at D–π–A organic sensitizers for dye-sensitized solar cells: a first principle study

Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation

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