Small thiophene-based molecules with favorable properties as HTMs for perovskite solar cells or as active materials in organic solar cells

Idrissi, Abdennacer; Fakir, Zouhair El; Atir, Redouane; Bouzakraoui, Saïd

doi:10.1016/j.jpcs.2023.111492

Cited by 9 publications

(1 citation statement)

References 26 publications

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“…In recent decades, antimony-and triple-cation-based SCs have been significantly improved, resulting in notably enhanced efficiencies. Hole-transporting materials (HTMs) play a pivotal role in all types of SCs as they transport photogenerated holes to contact [8,9]. High holedrift mobility, appropriate energy levels and the capacity to create high-quality thin films are essential attributes of effective HTMs [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Design, synthesis and theoretical simulations of novel spiroindane-based enamines as p -type semiconductors

Daskeviciute-Geguziene,

Daskeviciene,

Kantminienė

et al. 2024

R. Soc. Open Sci.

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The search for novel classes of hole-transporting materials (HTMs) is a very important task in advancing the commercialization of various photovoltaic devices. Meeting specific requirements, such as charge-carrier mobility, appropriate energy levels and thermal stability, is essential for determining the suitability of an HTM for a given application. In this work, two spirobisindane-based compounds, bearing terminating hole transporting enamine units, were strategically designed and synthesized using commercially available starting materials. The target compounds exhibit adequate thermal stability; they are amorphous and their glass-transition temperatures (>150°C) are high, which minimizes the probability of direct layer crystallization. V1476 stands out with the highest zero-field hole-drift mobility, approaching 1 × 10 −5 cm 2 V s −1 . To assess the compatibility of the highest occupied molecular orbital energy levels of the spirobisindane-based HTMs in solar cells, the solid-state ionization potential ( I p ) was measured by the electron photoemission in air of the thin-film method. The favourable morphological properties, energy levels and hole mobility in combination with a simple synthesis make V1476 and related compounds promising materials for HTM applications in antimony-based solar cells and triple-cation-based perovskite solar cells.

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Section: Introductionmentioning

confidence: 99%

Design, synthesis and theoretical simulations of novel spiroindane-based enamines as p -type semiconductors

Daskeviciute-Geguziene,

Daskeviciene,

Kantminienė

et al. 2024

R. Soc. Open Sci.

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Theoretical design and evaluation of efficient small donor molecules for organic solar cells

Mubarik,

Shafiq,

Wang

et al. 2023

J Mol Model

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The development of High-efficiency photovoltaic devices are the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). The molecular engineering was performed through substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule. The photovoltaic, optoelectronic, and photophysical properties of the proposed compounds (BP1-BP7) were investigated in comparison to BPR using theoretical approaches (DFT and TD-DFT). The key element for effective OSCs is SMDs' red-shifted absorption. All molecules we designed have red-shifted absorption spectra. The modification of the acceptor fragment of the BPR resulted in a reduced HOMO-LUMO energy gap; thus, the designed compounds (BP1-BP7) had improved optoelectronic responses as compared with the BPR molecule. The various key factors are crucial for efficient SMDs such as exciton binding energy, frontier molecular orbitals (FMOs), absorption maximum (λmax), open circuit voltage (VOC), dipole moment (μ) , excitation charge nobilities, and transition density matrix of (BPR, BP1-BP7) have also been studied.High charge mobility is provided by low reorganizational energy (holes and electrons) values, and all the designed compounds were enhanced in this regard. Low excitation energies, large dipole moment, and high open-circuit voltage suggest that our proposed SMDs are appropriate for high-efficiency OSCs. The superiority of the envisioned molecules is also superior, to experimenters to anticipate future developments in extremely effective OSC devices.

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What Should be Considered While Designing Hole-Transporting Material for Perovskite Solar Cells? A Special Attention to Thiophene-Based Hole-Transporting Materials

Purushothaman,

Karpagam

2024

Top Curr Chem (Z)

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Small thiophene-based molecules with favorable properties as HTMs for perovskite solar cells or as active materials in organic solar cells

Cited by 9 publications

References 26 publications

Design, synthesis and theoretical simulations of novel spiroindane-based enamines as p -type semiconductors

Design, synthesis and theoretical simulations of novel spiroindane-based enamines as p -type semiconductors

Theoretical design and evaluation of efficient small donor molecules for organic solar cells

What Should be Considered While Designing Hole-Transporting Material for Perovskite Solar Cells? A Special Attention to Thiophene-Based Hole-Transporting Materials

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