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

The study reports a molecular descriptive based design for carbon quantum dots (CQDT) to their photovoltaic (PV) performance. Taking C<subscript>30</subscript>H<subscript>14</subscript> 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 (λ<subscript>max</subscript>) values. Among their RDKit descriptors, their Bertz Complexity Topology (BertzCT) and molecular connectivity indices ( χ o v ) emerge as important for determining their J<subscript>sc</subscript>. P<subscript>max</subscript> 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. [ABSTRACT FROM AUTHOR]

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