Arsenene as a promising candidate for NO and NO2 sensor: A first-principles study

Based on first-principles calculations, we have studied the adsorption of CO, CO2, N2, NH3, NO and NO2 molecules on the pristine arsenene monolayer. These gas molecules are held by an interaction that is intermediate between the physisorbed and chemisorbed states. Furthermore, the adsorption of NO and NO2 can produce a noticeable modifications of the density of states near the Fermi level. Interestingly, only the adsorption of NO and NO2 can lead to a magnetic moment of 1 μB. Therefore, our results can provide a theoretical basis for the potential applications of arsenene monolayer in gas sensing with electrical and magnetic methods.