Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory

Abstract

In this paper, the adsorption of gas molecules (CO, NO, O2, CO2, and NO2) on armchair aluminum nitride nanoribbons (AAlNNRs) with a dangling bond defect has been investigated by density functional theory. For all the studied systems, the adsorption geometries, adsorption energies, charge transfer, and electronic structures are discussed. The adsorption energies of O2, NO2, and CO2 are -1.53, -2.24, and -2.88 eV, respectively, corresponding to strong chemisorption. While for CO and NO, the adsorptions are between weak chemisorption and strong physisorption. Moreover, the magnetic property of defective AAlNNR are sensitive to the adsorption of NO2. Therefore, based on the obtained results, AAlNNRs with a dangling bond defect is promising for using in gas sensor devices to detect NO2.