Structural, electronic, and magnetic properties of gas molecules on Mo-, Si-, and Pt-doped BC3 sheets

In this study, based on first principles calculations, we compared the performance during the sensing of toxic gas molecules (NO, NO2, HCN, and NH3) by Mo, Si, and Pt dopants within BC3 sheets (D-BC3). Compared with the Pt-BC3 sheet, the Si-BC3 and Mo-BC3 sheets exhibit a stronger affinity for the adsorption of gas molecules. The adsorbed NO and HCN had larger energy differences than those of the NO2 and NH3 molecules, thereby indicating that NO2 and NH3 could be detected readily as specific gas molecule on the D-BC3 substrates. In addition, the adsorption of gas molecules induced great changes in the electronic structure and magnetic properties of the D-BC3 systems. In particular, the adsorption of NO on the Pt-BC3 and Si-BC3 substrates yielded a larger magnetic moment (2.0 μB) than those when the other gases were adsorbed on D-BC3 sheets. These results may facilitate control over the adsorption properties of toxic gas molecules and the design of BC3-based gas sensors or spintronic devices.