DFT study of the adsorption behavior of NO gas molecule on the Ga and As pair doped stanene nanosheets

Abstract The density functional theory computations were performed to examine the interaction between NO molecule and Ga–As codoped stanene nanosheets. The band structure calculations indicated that the Ga–As codoped stanene acts a semiconductor material with a band gap around the Fermi level. Thus, the NO adsorption mechanism is inspected on the Ga–As codoped stanene systems. The results suggested that the NO binding to the stanene via the N center is stronger than that via the O center. Besides, the adsorption on the Ga–As codoped system was found to be more favorable in energy than that on the pure one. Therefore, Ga–As codoped system can provide most stable adsorption configurations with the adsorbed NO molecule. While the adsorption happens, the charge densities were mostly accumulated over the adsorbed NO molecule, which implies the acceptor behavior of the NO molecule in reaction with stanene nanosheets.