Superior Sensitivity and Optical Response of Blue Phosphorene and Its Doped Systems for Gas Sensing Applications.

The first-principles calculation of pristine, B-, Al-, Ga-, Sb-, and Bi-doped blue phosphorene (BlueP) with adsorbed SO2, NO, and NO2 gas molecules including the transport and optical properties is reported. The electronic structures of pristine and doped BlueP are investigated, and the modifications in electronic band structures and density (DOS) of states are studied. The most considerable adsorption energies of BlueP after being exposed to paramagnetic gas molecules NO and NO2 show excellent sensitivity to the considered gas molecules, which is confirmed by the current-voltage characteristics. The pristine and doped BlueP can be encouraging alternatives for new-generation optical gas sensors due to notable alterations in the pristine and doped BlueP optical spectra.