Cu‐Doped MoSi2N4 Monolayer as a Potential NH3 Sensor

Cu doped MoSi2 N4 monolayer (Cu-MoSi2 N4 ) was firstly proposed to analyze adsorption performances of common gas molecules including O2 , N2 , CO, NO, NO2 , CO2 , SO2 , H2 O, NH3 and CH4 via density functional theory (DFT) combining with non-equilibrium Green's function (NEGF). The electronic transport calculations indicate that Cu-MoSi2 N4 monolayer has high sensitivity for CO, NO, NO2 and NH3 molecules. However, only NH3 molecule adsorbs on the Cu-MoSi2 N4 monolayer with moderate strength (-0.55 eV) and desorbs at room temperature (2.36×10-3 s). Thus, Cu-MoSi2 N4 monolayer is demonstrated as a potential NH3 sensor.