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    Tuning the Optoelectronic Properties of Perylene Diimide for Advanced Organic Photovoltaic
    (2026-02-01)
    Ayub, Ali Raza
    ;
    Sabir, Muhammad Zohaib
    ;
    Salba
    ;
    Yaqoob, Umer
    ;
    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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    Elastic properties of A2Ti6O13 ( A = H, Li, Na, K and Rb): a computational study
    (2023-09-21)
    Simalaotao, Kodchakorn
    ;
    Thanasarnsurapong, Thanasee
    ;
    Maluangnont, Tosapol
    ;
    Phacheerak, Kanoknan
    ;
    Boonchun, Adisak
    The elastic properties of the alkali hexatitanate family A <inf>2</inf>Ti<inf>6</inf>O<inf>13</inf> (A = H, Li, Na, K, and Rb) are investigated based on density functional theory within a generalized gradient approximation plus Hubbard U (GGA+U) approach. The results showed that all members of the family are wide-band semiconductors and the calculated lattice parameters are consistent with experimental values. In terms of mechanical stability, the results indicated that the alkali hexatitanates are highly incompressible to uniaxial stress, with the largest elastic constant C<inf>22</inf> reaching values as high as 265 GPa in K<inf>2</inf>Ti<inf>6</inf>O<inf>13</inf>. The obtained elastic constants, using the stress-strain method, were used to calculate bulk modulus, shear modulus, Young’s modulus, brittleness and ductility, elastic anisotropy, Vickers hardness, sound velocities, and the Debye temperature. It was found that the member of the family with the highest atomic number of the alkaline group, Rb<inf>2</inf>Ti<inf>6</inf>O<inf>13</inf>, had the highest values of bulk, shear, and Young’s modulus, as well as the lowest values of shear and compression anisotropy, and a high Vickers hardness.