Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study

Abstract

Properties of gas molecules nitrogen oxides (NO and NO2) adsorbed on two-dimensional black arsenic-phosphorus (b-AsP) including pure AsP, Au-doped AsP and Pt-doped AsP are studied using the DFT calculations to exploit the promising adsorption and sensing performance. The electronic properties, adsorption energies and recovery time of transition metal elements doped after adsorbing NO and NO2 molecules are systematically studied. The results indicate that the transition metal doping can dramatically increase adsorption property toward NO and NO2, and the dopant increased the adsorption energy of NO gas adsorbed on the AsP monolayer more than 15-fold (−0.179 to − 2.768 eV). For recovery time, the Au-doped AsP sensor is predicted to be appropriate for NO but slightly long for NO2 absorbed on Au- and Pt-doped AsP and NO absorbed on the Au-doped AsP. Therefore, we predict that two-dimension Au-doped AsP could be used as a promising NO sensor.