A quantum chemical study: thoughtful exploration for optimal donors in Y-type dual donor-based dye sensitizers

Behera, Anil Kumar; Sahu, Preeti Nanda; Sahu, Ganesh Chandra; Sen, Anik

doi:10.1039/d3cp03899h

Cited by 4 publications

(1 citation statement)

References 83 publications

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“…Hence excited state life time (τ) can be a useful factor to estimate the efficiency of electron injection. [45,46] Higher the excited state life time of the dye more will it provide the facility of charge transfer. The dye's excited state for a given time can be obtained through the following expression:…”

Section: Computational Details Theoretical Backgroundmentioning

confidence: 99%

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Kumar,

Singh

2024

ChemistrySelect

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We have designed a series of donor‐π‐acceptor (D‐π‐A) based metal‐free organic dyes to improve the power conversion efficiency of dye‐sensitized solar cells (DSSCs) and optoelectronic properties. Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) simulations have been performed to calculate the electronic and optical properties. The reduction of band gap is observed from 2.33 eV to 1.60 eV when we have strategically figure out the suitable π‐bridge. The band gaps 1.53 eV were observed with strong donor group. The ground and excited state oxidation potential, normal dipole moment, light harvesting efficiency, maximum absorption wavelength and electron injection properties were calculated for the designed dyes. Upon the screening of the π‐bridge, we have substituted the reference triphenylamine (TPA) donor group with other best‐known donor. The cyanoacrylic acid group was chosen as the acceptor group for designed dye molecules.The simulated absorption spectra show a bathochromic shift from 435 nm to 817 nm that infers the effect of such variation of the π‐bridging group. The rational designing of high‐performance organic‐based dye sensitizer molecule embark on the scientific community towards the advancement of renewable energy technologies

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Section: Computational Details Theoretical Backgroundmentioning

confidence: 99%

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Kumar,

Singh

2024

ChemistrySelect

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DFT and TD‐DFT Studies of D‐π‐A Organic Dye Molecules with Different Spacers for highly Efficient Reliable Dye Sensitized Solar Cells

Surendra Babu,

Kuot Malang,

Abubakari

2024

ChemistryOpen

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This study focuses on six D‐π‐A systems, utilizing diverse π‐spacers as bridges. Comprehensive analysis through Density Functional Theory (DFT) and Time‐dependent Functional Theory (TD‐DFT) methods at B3LYP using 6‐31G (d.p) basis set explores geometrical, electrical, optical, photovoltaic, and absorption properties. EHOMO, ELUMO, and energy gap (Egap), for all of these dyes have been determined and discussed using ground state optimization. TD‐DFT calculates optical properties, unveiling enhanced excitation energies and HOMO‐LUMO energy levels, indicative of improved electron injection and dye regeneration processes. Examination of energy gap, open‐circuit voltage (VOC), free energy change (ΔGinject), light harvesting efficiency (LHE), and absorption spectra reveals D4 dye′s lower Egap and robust absorption in the visible spectrum. Molecular tailoring emerges as a promising technique for optimizing D‐π‐A sensitizer design, offering potential advancements in DSSCs applications.

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Donor effect on the B ← N dative bond directed dye sensitized solar cell application

Behera,

Sahu,

Shukla

et al. 2024

Computational and Theoretical Chemistry

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A quantum chemical study: thoughtful exploration for optimal donors in Y-type dual donor-based dye sensitizers

Abstract: This research explores the influence of different dual donors in a Y-type geometry on the effectiveness of dye sensitizers.

Cited by 4 publications

References 83 publications

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

DFT and TD‐DFT Studies of D‐π‐A Organic Dye Molecules with Different Spacers for highly Efficient Reliable Dye Sensitized Solar Cells

Donor effect on the B ← N dative bond directed dye sensitized solar cell application

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