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Spiro based hole transporting materials improving optical and photoelectric properties for perovskite solar cells
(2026-09-01)
Maqsood, Nimra
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Ahmed, Numan
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Asif, Areeba
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Sabir, Muhammad Zohaib
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Ayub, Ali Raza
The geometrical, optoelectronic, and photovoltaic characteristics of the spiro-based molecules were studied using density functional theory (DFT) with the B3LYP/6–31 G (d,p) level of theory. The computed results for all the designed molecules (SP1-SP10) based on spiro core using different acceptors through thiophene bridging showed that they are more promising for perovskite solar cells. The newly incorporated moieties in the hole-transporting materials exhibit more negative HOMO energies (−4.70 to − 4.89 eV) and smaller band gaps (1.34–2.12 eV) than the reference compound (HOMO = − 4.65 eV; band gap = 3.51 eV), indicating improved charge-transport characteristics. The designed molecules have higher V<inf>OC</inf> (1.23 V to 1.42 V) than the reference molecule (1.18 V). Overall, spiro-based hole-transporting materials enhance the optoelectronic properties of perovskite solar cells and will build on ideas about their applications and enhance the performance of spiro-based molecules in photovoltaic solar cells.
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Significantly improved optoelectronic properties of WWC-103 engineered for efficient perovskite solar cells: A DFT approach
(2026-05-01)
Yaqoob, Umer
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Rafiq, Sidra
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Sabir, Muhammad Zohaib
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Ayub, Ali Raza
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Salba
Incorporating hole-transporting materials (HTMs) with optimal hole mobility and solution-processability is crucial for modifying effective materials of solar cells. In this investigation, we designed eight molecules with a D-A-type arrangement. The modified hole-transporting materials were studied using a quantum computation approach using density functional theory to found structural properties related to the electrochemical, charge transfer, quantum physical, solubility, and photovoltaic properties. The outcomes reveal that accepting fragments manifested hole-transport materials appropriate band alignment with deeper E<inf>HOMO</inf> levels (ranging from −6.50 to −6.76 eV), higher absorption coefficients, remarkable solution processibility, and hole mobility with low exciton binding energy. These features revealed a higher photocurrent-generating ability, as estimated from transition density calculations across the molecular frameworks, a low charge-coupling estimated by the lower reorganization energy, and robust exciton dissociation. These notable outcomes unveiled that modified molecules are comparatively better than WWC-103 as HTMs for fabricating efficient material in the photovoltaic industry.
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Tuning the Optoelectronic Properties of Perylene Diimide for Advanced Organic Photovoltaic
(2026-02-01)
Ayub, Ali Raza
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Sabir, Muhammad Zohaib
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Salba
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Yaqoob, Umer
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Nabat, Karim Youssef
Organic solar cells (OSCs) are becoming more popular because they are cheap to make, flexible, and have a higher power conversion efficiency (PCE), which has gone up from 4.1% in 2010–25.21% in 2022. However, making the active layer materials’ electrical characteristics better is still a big problem when it comes to getting even more efficient. This research seeks to tackle this problem by creating and synthesizing a group of small molecules (PDI-1 to PDI-6) using a perylene diimide indacenodithiophene (PIDT) acceptor structure and adding different donor–acceptor connectors to improve charge transfer and light absorption.We tested their photovoltaic performance and compared it to that of a reference molecule (PDI-R). All synthesized molecules exhibit low bandgaps, higher dipole moments, and improved electron transfer properties. Among them, PDI-4, a donor–acceptor–donor (D–A–D) structured molecule with a thiophene bridge, demonstrated the best overall performance, showing enhanced π-delocalization and charge–transfer efficiency. These findings contribute to the broader goal of advancing the molecular design of active-layer materials for high-performance OSCs.
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Investigating the optoelectronic properties of Perylene Diimide-based organic molecules for high-efficiency organic solar cells
(2025-11-01)
Ayub, Ali Raza
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Sabir, Muhammad Zohaib
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Salba
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Yaqoob, Umer
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Nabat, Karim Youssef
Organic solar cells (OSCs) have garnered significant focus recently due to their highly efficient, low-cost manufacturing and capacity for energy conversion. Reports indicate a remarkable increase in OSC efficiency, rising from 4.1 % in 2010 to 25.21 % in 2022. However, the lack of suitable substances for hole transport remains a critical challenge in enhancing efficiency. In this context, a series of small molecules designated PDIM1, PDIM2, PDIM3, PDIM4, PDIM5, PDIM6, and PDIM7 have been developed, which serve as organic molecules. These molecules are based on PIDT donor structures incorporating acceptors directly at the center or with bridging units. The photovoltaic and optoelectronic properties of the molecules have been compared with the reference PDIR. All organic molecules exhibited lower energy gaps than the reference, enhanced electron density transfer, and high dipole moments. These findings facilitate the understanding of organic molecules' design methodologies for optimizing the electronic properties. This study establishes the potential for manufacturing high-efficiency OSCs using the PDIM4 molecules. The synthetic fabrication of these novel-designed molecules is required for researchers to advance PDI-based OSCs.

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