Abstract
In this paper, the adsorption behaviors of nitrogen based gas molecules (NO, N2O, NH3 and NO2) on the Mg-adsorbed C3B monolayers were investigated using the density functional theory computations. Firstly, the adsorption of Mg metal on the C3B nanosheet was considered. Our results suggested that the adsorption of Mg atom on the surface of C3B monolayer is a suitable strategy to enhance the sensitivity of C3B based sensors towards aforementioned gas molecules. The semiconductor to metal phase change occurred upon the adsorption of metal dopant on the C3B monolayer. The considered gas molecules were adsorbed on the Mg site of Mg-C3B sheets via chemical bonds, which indicates the superior media for gas sensing and adsorption. Besides, all the gas adsorbed Mg-C3B nanosheets exhibited metallic behavior. Thus, our findings indicated that Mg-adsorbed C3B nanosheet is an outstanding candidate for sensing nitrogen based gas molecules.
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