Yazar "Hasan, Duha M." seçeneğine göre listele

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    Öğe
    Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis
    (Springer, 2025) Hasan, Duha M.; Mallah, Shaimaa H.; Waheeb, Azal S.; Güleryüz, Cihat; Hassan, Abrar U.; Kyhoiesh, Hussein A. K.; Elnaggar, Ashraf Y.; Azab, Islam H. El; Mahmoud, Mohamed H. H.
    The study reports a molecular descriptive based design for carbon quantum dots (CQDT) to their photovoltaic (PV) performance. Taking C30H14 as an example, its new molecular systems as CQDT1-CQDT5 are optimized by Density Functional Theory (DFT). Their molecular descriptors are calculated with the help of a Python programming language package RDKit tool. Their Frontier Molecular Orbitals (FMOs) show a charge switching behavior, and UV–Vis analysis shows a redshift of their maximum absorption (λmax) values. Among their RDKit descriptors, their Bertz Complexity Topology (BertzCT) and molecular connectivity indices (χov) emerge as important for determining their Jsc. Pmax shows positive relation correlation. Further efficiency is analyzed through additional PV parameters while their electronic excitations are visualized using Multiwfn-based Transition Density Matrix (TDM) and electron–hole overlap analysis. This synergy of theoretical and molecular descriptor-related approaches could pave the way for the rational design of high-efficiency CQDTs as PV devices.
  • [ X ]
    Öğe
    Molecular engineering on tyrian puprle natural dye as TiO2 based fined tuned photovoltaic dye material: DFT molecular analysis
    (2024) Güleryüz, Cihat; Hasan, Duha M.; Awad, Masar A.; Waheeb, Azal S.; Hassan, Abarar U.; Mohyuddin, Ayesha; Kyhoiesh, Hussein A. K.; Alotaibi, Mohammed T.
    In this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular modeling, seven new structures are designed with pi spacer to extend electron donor moieties. Teheir Frontier Molecular Orbital (FMO) analysis demonstartes their charges with a similar pattern of distributions over their Highest Occupied and Lowed Unocuupied Molecular Orbitals (HOMO/lUMO). This analysls also show their energy gaps (Egaps) to range around 2.97-3.02 eV. Their maximum absorption wavelength (λmax) demosntartes 486-490 nm range to indicate their tendency of absorbing light efficiently. Their Transition Density Matrix (TDM) analysis also reveals their facile electronic transitions without a significant charges over spacers. From calculating their photovoltaic paramters, their Light Harvesting Efficiency (LHE) reaches to 72.4-95.5 %. Also their Open Circuit Voltage (Voc) varies across 1.16-1.34 V. It is found that dyes actively adsorb onto TiO2 clusters to demonstrate their promise for tuning their Conduction Band (CB). This research is an effort for to evaluate the structural correlations to the develop photovoltaic materials through molecular-level design and optimization.