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

B. M. Samrudhi,

Abdennacer Idrissi, Saïd Bouzakraoui

et al.

Energy Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 18, 2024

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 structure characteristics. Substituents like bromo, phenyl, thiophenyl, pyridyl at positions 3,6‐ 2,7‐ of were studied. Phenyl thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo increased them, tuning HOMO energies from −5.45 −6.03 eV. These align well with materials valence bands, absorbance primarily below 400 nm, complementing absorption. compounds showed high light‐harvesting efficiencies (LHEs) (0.22 0.94) improved radiative lifetimes. Theoretical investigations identified most effective p‐type hole‐transport (HTM), except 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due low hole reorganization energies. Overall, the highlights computational design's role developing promising carrier precursors for cells.

Language: Английский

Designing of bithiophene based compatible non-fullerene acceptors with enhanced photovoltaic properties DOI
Fatiqa Zafar,

Asifa Rani,

Rimsha Irshad

et al.

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 195, P. 109604 - 109604

Published: April 26, 2025

Language: Английский

Citations

0
Improving Optoelectronic Properties of Acceptor–Donor–Acceptor‐Type Non‐Fullerene Acceptors Containing Extended Fused Ring Donor Units for Efficient Organic Semiconductors DOI Open Access

Salwa,

Muhammad Adnan, Zobia Irshad

et al.

Energy Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 3, 2024

Developing efficient small molecule‐based non‐fullerene acceptors (NFAs) has gained huge attention in fabricating high‐efficiency and stable organic solar cells (OSCs). Herein, we designed characterized eight new NFAs for OSCs. To investigate the potential of these newly series (IBH1–IBH8) OSCs, various advanced quantum chemical simulation approaches are used compared with synthetic reference molecule IBH–R. Due to extended donor cores, IBH1–IBH8 molecules possess strong intramolecular intermolecular interactions, which helps improve thin‐film surface crystallinity. Moreover, present improved UV–visible absorption, narrower bandgaps, lower excitation, binding energies, photovoltaic characteristics. Furthermore, impact on intrinsic properties such as transition density matrix, state, electrostatic potential, distribution frontier molecular orbitals, reorganizational energies holes electrons estimated. Additionally, charge‐transfer phenomenon by establishing a donor:acceptor blend (PTB7–Th:IBH4) is analyzed, their geometric analyses studied, good charge‐shifting process found at interface. With results, demonstrated enhancements optoelectronic characteristics OSCs performing simple end‐capped modulation. Hence, recommended development cost‐effective

Language: Английский

Citations

1
Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell DOI

B. M. Samrudhi,

Abdennacer Idrissi, Saïd Bouzakraoui

et al.

Energy Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 18, 2024

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 structure characteristics. Substituents like bromo, phenyl, thiophenyl, pyridyl at positions 3,6‐ 2,7‐ of were studied. Phenyl thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo increased them, tuning HOMO energies from −5.45 −6.03 eV. These align well with materials valence bands, absorbance primarily below 400 nm, complementing absorption. compounds showed high light‐harvesting efficiencies (LHEs) (0.22 0.94) improved radiative lifetimes. Theoretical investigations identified most effective p‐type hole‐transport (HTM), except 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due low hole reorganization energies. Overall, the highlights computational design's role developing promising carrier precursors for cells.

Language: Английский

Citations

0