Cu-Doped MoSi N Monolayer as a Potential NH Sensor.

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