LAUSR

Abstract Motivated by the large number of studies on nanoelectronic and optoelectronic applications of two-dimensional materials, we investigated the structural and electronic properties of Ag and Au-embedded arsenene monolayers, and then examined the interaction of various gas molecules with theses doped structures. The results of adsorption energies indicate that the embedding of Ag and Au atoms into the structure of arsenene is energetically stable. Various adsorption sites of gas molecules on the considered Ag and Au-embedded arsenene nanosheets were examined in this work. The charge accumulation between the Ag/Au and As atoms is an indication of the formation of covalent bonds between these two atoms. Besides, the charge density difference plots show the electron density accumulation on the adsorbed gas molecules. There are large overlaps between the projected density of states of the interacting atoms, suggesting the covalent nature of interaction between them.