Adsorption of ozone gas molecule on armchair phosphorene nanoribbons with different edge passivation types

Abstract

The effects of ozone (O3) gas molecule adsorption on the electronic structures and transport properties of armchair phosphorene nanoribbons (APNRs) with different edge passivation types (H, Cl, F) as well as unpassivated APNR are investigated by density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) method. Our results show that the adsorption of O3 on APNRs with different edge passivation induces sensible changes to electronic properties. Besides, the systems exhibit p-type semiconducting behavior after O3 adsorption. Moreover, Cl-passivated APNR shows the highest adsorption energy with O3 molecule. Furthermore, the sensitivity of APNRs is determined by electrical conductivity changes after the adsorption. The results reveal that maximum sensitivities are 81.39%, 55.87% and 56.40% for H, Cl and F-passivated APNRs at bais voltage of 2 V, respectively. It is obtained 35% for unpassivated APNR at bais voltage of 1.2 V. Therefore, this newly developed passivated APNR would be an excellent candidate for sensing O3 gas.