Implications of Efficient and Selective NO and NO2 Detection via Surface Functionalized h-B2S2 Monolayer

The advent of two-dimensional (2D) materials has ushered in a novel era in materials science, owing to their unique physical and chemical features. The boron-sulfide (B2S2) monolayer is a promising new addition to MoS2-like 2D material with a lighter element, boron (B), having similar valence electrons between Mo and B2 pair. In the present study, we have functionalized the h-phase boron sulfide monolayer by introducing an oxygen atom called Oh-B2S2 and elucidating the structural properties, stabilities, and electronic characteristics of this modified configuration. The charge carrier mobility of the system was found to be 790 × 102 cm2 V-1 s-1, which is much higher than the mobility of the MoS2 monolayer (200 cm2 V-1 s-1). The potential application of the 2D Oh-B2S2 monolayer in the realm of gas sensing was evaluated using a combination of density functional theory (DFT), ab initio molecular dynamics (AIMD), and non-equilibrium Green’s function (NEGF) based simulations. Our results imply that Oh-B2S2 monolayer outperform graphene and MoS2 in NO and NO2 selective sensing with higher adsorption energies (-0.56 and -0.16 eV) and charge transfer values (0.34 and 0.13 e). Further, the current-voltage characteristics show that the Oh-B2S2 monolayer may selectively detect NO and NO2 gases after a bias of 1.4 V, making a boron-based gas-sensing device a greater possibility in future nanoelectronics.