Effects of gas adsorption on monolayer SiBN and implications for sensing applications.

Using density functional theory, we investigate the adsorption behavior of CO, NH, and NO molecules on monolayer SiBN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic properties are discussed. The CO and NHmolecules show physisorption with moderate adsorption energies, whereas the NO molecule is subject to chemisorption. We further calculate the current-voltage characteristics using the non-equilibrium Green's function formalism. Significant anisotropy is observed for the armchair and zigzag directions, consistent with the anisotropy of the electronic band structure. Pronounced enhancement of the resistivity upon gas adsorption indicates that monolayer SiBN is promising as gas sensing material.