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

Two-dimensional (2D) hexagonal boron carbon nitride (h-BxCyNz) 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 (TiB/CoB), N (TiN/CoN), and two different C (C1 (TiC1/CoC1), C2 (TiC2/CoC2)) 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. TiC1-BC6N and TiB-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.

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