Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride

Two-dimensional (2D) hexagonal boron carbon nitride (<i>h</i>-B_<i>x</i>C_<i>y</i>N_<i>z</i>) has garnered a lot of interest in the last two decades because of its remarkable physical and chemical characteristics. Because of the carbon atoms, it has a smaller gap than its cousin, boron nitride, and is hence more appropriate for a wider range of applications. In the frame of density functional theory, we discuss the structural, electronic, and magnetic properties of mono Ti-doped and Co-doped BC₆N (Ti/Co-BC₆N) at different sites of substitutional doping (Ti/Co) in the BC₆N monolayer. The mono substitutional doping at the B (Ti_B/Co_B), N (Ti_N/Co_N), and two different C (C1 (Ti_C1/Co_C1), C2 (Ti_C2/Co_C2)) sites, are investigated. The position of the Ti/Co dopant is an important parameter that changes the electronic state, magnetic moment, and adsorption activity of the pristine BC₆N nanosheet. We find that the adsorption of the gases NO, NO₂, CO₂, NH₃, N₂, and O₂ is significantly improved on the doped sheet at all doped positions compared to the adsorption on the pristine structure. The Ti/Co-BC₆N can adsorb NO and NO₂ better than CO₂ and NH₃. Ti_C1-BC₆N and Ti_B-BC₆N are the best doped sheets for adsorbing NO and NO₂, respectively. The CO₂ and the N₂ molecules are moderately adsorbed at all doped positions as compared to the other adsorbed molecules. Ti-doped sheets can adsorb the CO₂, NH₃, and O₂ better than the corresponding Co-doped sheets. We also study the adsorption of molecular hydrogen on our single-atom Ti/Co-doped systems, as well as on 4-atom Ti and Co clusters embedded in the BC₆N sheets. We show that the cluster-embedded sheets can adsorb up to four H₂ molecules. These novel findings are important for many applications of BC₆N, including spintronics, gas filtration, molecular sensing, and hydrogen storage.