Abstract
The adsorption of gas molecules, such as N2, O2, CO2, H2O, CO, NO, NO2, H2S, NH3, and SO2 on monolayer C3N has been investigated by means of first-principles and non-equilibrium Green’s function calculations. We show that monolayer C3N is preferable for the NO2 and SO2 molecules with suitable adsorption strength and apparent charge transfers. Moreover, the ${I}$ – ${V}$ characteristics of C3N show clear variations after the adsorption of NO2 and SO2. Such sensitivity and selectivity to NO2 and SO2 molecules make C3N a promising candidate for highly sensitive gas sensor.
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