Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: A DFT and...

This study elucidates the structural and electronic basis of silicon carbide quantum dots (SiQs) for enhanced photovoltaic (PV) performance. We designed and optimized donor-π-acceptor Si₈C₈H₈-based SiQs using Density Functional Theory (DFT). Also, their relevant structures are collected from literature as a dataset to design their molecular descriptors by using RDKit, while their bandgaps were calculated by using PSI4 quantum chemical package. Their correlational analysis reveals that zero-order molecular connectivity (Chi0v) is the most influential parameter to strongly correlate with their maximum absorption (λ_max). Notably, their λ_max also exhibits strong correlations with Light Harvesting Efficiency (LHE) and Short-Circuit Current Density (J_sc) to indicate that longer λ_max can enhance their PV performance. Moderate correlations exist between Max_Abs and Open-Circuit Voltage (V_oc) and LogP and V_oc. The current findings provide insights into how structure-property relationships can guide to design high-performance SiQ based PV materials.