χ3–borophene-based detection of hydrogen sulfide via gas nanosensors

Abstract A combination of non-equilibrium Green’s function (NEGF) method and density functional theory was employed to explore a χ3-borophene nanoribbon placed between two χ3-borophene nanoribbon electrodes. This study demonstrates that the Hydrogen Sulfide (H2S) molecule transfers a fraction of charges to the χ3-borophene nanoribbon, thus resulting in highly visible changes in the Density of states (DOS), transmission spectrum and I-V curve. Moreover, changes in the sub-bands of electrodes caused by gas adsorption were found accountable for the current variation. Hence, they are proved to be sensitive nanosensors with high selectivity and the capability to show dramatic industrial application capabilities.