Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach

Haider, Muhammad Durair Sajjad; Hussain, Riaz; Kanwal, Noureen; Hussain, Ajaz; Hussain, Riaz; Alarfaji, Saleh S.; Ayub, Khurshid

doi:10.1016/j.jpcs.2024.112101

Cited by 5 publications

(1 citation statement)

References 70 publications

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“…The efficiency analysis applied to DSSCs centers around the parameter known as V oc , which quantifies the maximum current extractable from a cell when there is zero current flow [90][91][92]. To comprehend the likelihood of effective charge transfer among the donor and the acceptor (TiO 2 ), it is crucial to consider the energy levels of HOMO and LUMO for both components.…”

Section: Oc and Fill Factormentioning

confidence: 99%

Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications

Abbas,

Hussain,

Haider

et al. 2024

Phys. Scr.

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Molecular modeling has garnered significant attention in the realm of organic solar cells (OSCs) because it holds the promise of producing more efficient OSCs with notably enhanced power conversion efficiency (PCE). In this quest, we have undertaken a strategic modification of the acceptor moieties within the recently synthesized metal-free dicarbazole-based organic dye Cz-2, resulting in five novel theoretical dyes, designated as PT1-PT5. Numerous simulations encompassed both the newly designed compounds and the reference (Cz-2) by using DFT and TD-DFT, a comprehensive characterization aimed at enhancing photovoltaic and optoelectronic properties. We probed into the analysis of ground state geometry, frontier molecular orbitals, transition density matrix, optical properties, density of state, binding energy, molecular electrostatic potential, reorganizational energy, open-circuit voltage, and fill factor. Our findings unveiled a common trend among all the theoretical dyes, a reduction in band gap (Eg), a notable red-shift in absorbance ranging from 434nm to 554nm, and lowered binding and excitation energy. The decreased reorganization energy i.e., λe and λh, spanning a range from 0.0040 to 0.0052 eV and 0.0043 to 0.0075 eV respectively, promised significantly enhanced charge mobility. Intriguingly, the binding energies of all the designed compounds consistently registered values lower than that of reference (R), with figures ranging from 0.55 to 0.64 eV, compared to the binding energy of R (0.67 eV). These dyes show significant potential for indoor photovoltaics as they can absorb light in the visible range for indoor renewable energy applications. Our comprehensive analyses suggest that PT1-PT5 are promising candidates with great potential for advancing the field of renewable energy.

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Section: Oc and Fill Factormentioning

confidence: 99%

Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications

Abbas,

Hussain,

Haider

et al. 2024

Phys. Scr.

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Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell

M.,

Idrissi,

Bouzakraoui

et al. 2024

Energy Tech

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The study explores carbazole‐based organic molecules as transport layers in durable perovskite solar cells, focusing on their optoelectronic and charge transfer properties. Thirteen carbazole derivatives are systematically analyzed via density functional theory (DFT) calculations to understand their structure and optoelectronic characteristics. Substituents like bromo, phenyl, thiophenyl, and pyridyl at positions 3,6‐ and 2,7‐ of carbazole were studied. Phenyl and thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo and pyridyl increased them, tuning HOMO energies from −5.45 to −6.03 eV. These energies align well with perovskite materials valence bands, with absorbance primarily below 400 nm, complementing perovskite absorption. The compounds showed high light‐harvesting efficiencies (LHEs) (0.22 to 0.94) and improved radiative lifetimes. Theoretical investigations identified most compounds as effective p‐type hole‐transport materials (HTM), except 3,6‐ and 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due to low hole reorganization energies. Overall, the study highlights computational design's role in developing carbazole derivatives as promising charge carrier precursors for perovskite solar cells.

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Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells

Rabbani,

Khan,

Anwar

et al. 2024

J Mol Model

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Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach

Cited by 5 publications

References 70 publications

Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications

Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications

Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell

Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells

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