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, andNO. TheEads values, recovery times, electronic responses, and j-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.
