Cu-Doped MoSi₂ N₄ 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.