Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis
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Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Funding agency : Taif University
Grant number : TU-DSPP- 2024 - 76
Anahtar Kelimeler
DFT, Optoelectronic materials, PCE, Quantum dots, RDKit
Kaynak
Structural Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
Sayı
Künye
Hasan, D. M., Mallah, S. H., Waheeb, A. S., Güleryüz, C., Hassan, A. U., Kyhoiesh, H. A., ... & Mahmoud, M. H. (2025). Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis. Structural Chemistry, 1-17. 10.1007/s11224-025-02505-7
