A comprehensive first-principle study of borophene-based nano gas sensor with gold electrodes

Using density functional theory combined with nonequilibrium Green’s function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects of gas molecules, MoS2 substrate and gold electrodes to the transport properties of borophene are made. Results show that borophene-based sensors can be used to detect and distinguish CO, NO, NO2 and NH3 gas molecules, MoS2 substrate leads to a nonlinear behavior on the current-voltage characteristic, and gold electrodes provide charges to borophene and form a potential barrier, which reduced the current values compared to the current of the systems without gold electrodes. Our studies not only provide useful information on the computationally design of borophene-based gas sensors, but also help understand the transport behaviors and underlying physics of 2D metallic materials with metal electrodes.