Tailoring electronic structure and charge transport in thiophene-based hole transport materials: An end-capping acceptor strategy for efficient perovskite solar cells

Akram, Waqas; Zahid, Waqar Ali; Elmushyakhi, Abraham; Alanazi, Meznah M.; Hossain, Ismail; Iqbal, Javed

doi:10.1016/j.jpcs.2023.111596

Cited by 15 publications

(1 citation statement)

References 60 publications

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“…The analyses of DOS and OPDOS demonstrated the energy level increase per unit that are carried out by the "B3LYP/6‐311G (d, p)" level and studied via PyMolyze 1.1 software. [ 32 ] The utilization of DOS analysis demonstrates the contribution of all fragments towards the formation of HOMO and LUMO energy levels [ 33 ] whereas OPDOS analysis illustrates the bonding, non‐bonding, and anti‐bonding interactions between fragments. Hole‐transporting materials (HTMs) possess deeper energy levels, where many states are available, and show zero value where no state is present.…”

Section: Resultsmentioning

confidence: 99%

Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells

Zahid,

Ahmad,

Akram

et al. 2023

Advcd Theory and Sims

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Computational studies on the relationship between the molecular structures and properties of hole‐transporting materials (HTMs) are an effective way to find promising HTMs for high‐performance perovskite solar cells (PSCs). Herein, a series of carbazole‐based five HTMs with diphenyl pyridine‐based side arms (namely CDPC, CDPP, CDPI, CDPT, and CDPM) are designed. The results indicated that designed HTMs have deeper HOMO & LUMO levels, high absorption coefficient, low recombination rate, superior solubility, and comparable stability compared to the reference molecule which is based on carbazole diphenyl pyridine (CDP) for high‐efficiency perovskite solar cells (PSCs). The design molecules exhibit smaller exciton binding energies, which demonstrates that the electron‐hole pairs are easily dissociated into the free charge that facilitates the hole transport for PSCs. The results of low hole reorganization energy and the high total amount of charge transfer indicated that designed HTMs have effective hole transport ability. In the future, it is expected that this studies will demonstrate the potential of designed HTMs in the manufacture of effective PSCs in the solar industry.

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Section: Resultsmentioning

confidence: 99%

Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells

Zahid,

Ahmad,

Akram

et al. 2023

Advcd Theory and Sims

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Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene‐Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All‐Small‐Molecule Organic Solar Cells

Akram,

Walayat,

Zahid

et al. 2024

Advcd Theory and Sims

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All‐small‐molecule organic solar cells (ASM‐OSCs) offer advantages like well‐defined molecular structures and excellent reproducibility. However, lower photovoltaic efficiencies hinder their adoption due to limitations in designing small molecular electron donors (SMEDs) with optimal energy levels, light absorption, and optoelectronic properties. The present study addresses this gap by rationally designing a series of SMEDs (DBT‐2FA1 to DBT‐2FA6) through terminal acceptors engineering into dibenzothiophene core with diphenylamine side donors for potential applications in ASM‐OSCs. Density functional theory simulations are carried‐out to establish structure‐property relationships based on structural, electrochemical, photophysical, and charge transfer (CT) properties. Results show that the SMEDs exhibit low‐lying HOMOs for suitable energy level alignment with benchmark Y6 acceptor, promoting open‐circuit voltage and charge separation. The panchromatic absorption spectra covering Vis‐NIR region and maximum light harvesting efficiency are beneficial for high current‐density in ASM‐OSCs. Notably, the push‐pull mechanism within SMEDs results in dominant intramolecular CT with above 70% CT excitations. Whereas, a moderate variation in dipole moments and electrostatic potential differences with acceptor material led to 99.9% intermolecular CT, thus ensuring robust exciton dissociation and efficient photocurrent generation. Overall, this work provides a molecular‐level understanding of designing novel SMEDs and their compatibility with acceptor materials for developing future high‐performance ASM‐OSCs.

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Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules

Etabti,

Fitri,

Benjelloun

et al. 2024

Res Chem Intermed

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Tailoring electronic structure and charge transport in thiophene-based hole transport materials: An end-capping acceptor strategy for efficient perovskite solar cells

Cited by 15 publications

References 60 publications

Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells

Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells

Rational Design and Engineering of Terminal Functional Groups in Dibenzothiophene‐Diphenylamine Small Molecular Electron Donors for Enhanced Photovoltaic Efficiency in All‐Small‐Molecule Organic Solar Cells

Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules

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