The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC3QDs). Results showed chemical activity values of -5.512 eV for nitrogen-doped and -3.971 eV for phosphorus-doped BC3QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC3QDs also displayed HOMO and LUMO energy levels (-5.373 eV and -2.103 eV, respectively) that are closer to TiO2 and I−/I3−, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC3QDs’ efficiency (72.34%) was impacted by rapid non-radiative recombination. These insights can guide the design of BC3QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting.
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