محمد سلیمان نژاد

Periodic density functional theory calculations were employed to scrutinize the desired covalent triazine framework interaction with NO, NO2, and HO2 radicals. The band gap in the most stable complexes decreases remarkably following NO > HO2 > NO2. These significant changes in the band gap of the desired covalent triazine framework led to a considerable difference in the system's conductivity after complex formation. These significant variations in the band gap energy and conductivity of the monolayer reveal that the covalent triazine framework of the present study might be a potential sensing medium for detecting the considered radicals.