Exploring the performance of pristine and vacancy-defected B3C2N3 nanosheets for the detection and removal of environmentally harmful radicals: a DFT study

Abstract

In this study, we explored the adsorption of harmful HO₂, NO₂, NO, and OH radicals on pristine and vacancy-defected B₃C₂N₃ monolayers using theoretical simulation. We determined the adsorption energy and the corresponding percentage change in the band gap energy for HO₂/B₃C₂N₃, NO₂/B₃C₂N₃, NO/B₃C₂N₃, and OH/B₃C₂N₃ complexes to be −0.66 (62%), −0.34 (72%), −0.18 (80%), and −1.9 eV (90%), respectively. The B₃C₂N₃ monolayer demonstrated the capability to adsorb HO₂ and NO₂ radical molecules, even in the presence of interfering species, with agreeable adsorption energies and acceptable recovery times. The findings of the this study highlighted the effectiveness of vacancy-defected B₃C₂N₃ in detecting NO. Additionally, the prolonged desorption time for OH molecules indicated the exceptional stability of the B₃C₂N₃ monolayer for OH elimination. The current–voltage characteristics showed a decrease in resistance and an increase in conductivity, which can be attributed to the adsorption of NO₂ and NO molecules onto the monolayer. Furthermore, current sensitivity curves provide additional evidence for the sensor's sensitivity to HO₂, NO₂, and NO. The E_ads values, recovery times, electronic responses, and φ-type sensor properties for HO₂ and NO₂ molecules were deemed acceptable. This study offers valuable insights for future investigations on the application of pristine or vacancy-defected B₃C₂N₃ monolayers in monitoring or eliminating HO₂, NO₂, NO, and OH radical molecules.