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<p>The study reports a molecular descriptive based design for carbon quantum dots (CQDT) to their photovoltaic (PV) performance. Taking C<sub>30</sub>H<sub>14</sub> 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 (<i>λ</i><sub>max</sub>) values. Among their RDKit descriptors, their Bertz Complexity Topology (BertzCT) and molecular connectivity indices (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({\chi }_{o}^{v}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mi>χ</mi> <mrow> <mi>o</mi> </mrow> <mi>v</mi> </msubsup> </math></EquationSource> </InlineEquation>) emerge as important for determining their <i>J</i><sub>sc</sub>. <i>P</i><sub>max</sub> 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.</p>

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Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis

  • 期刊论文

  • 发表日期：

    2025年5月5日

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  • Duha M. Hasan,
  • Shaimaa H. Mallah,
  • Azal S. Waheeb,
  • Cihat Güleryüz,
  • Abrar U. Hassan,
  • Hussein A. K. Kyhoiesh,
  • Ashraf Y. Elnaggar,
  • Islam H. El Azab,
  • Mohamed H. H. Mahmoud

摘要

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 ( \({\chi }_{o}^{v}\) χ o v ) 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.