LAUSR

Abstract In this paper, the adsorption of gas molecules (CO, NO, O 2 , CO 2 , and NO 2 ) 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 O 2 , NO 2 , and CO 2 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 NO 2 . Therefore, based on the obtained results, AAlNNRs with a dangling bond defect is promising for using in gas sensor devices to detect NO 2 .