Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N

Two-dimensional polyaniline with a C 3 N stoichiometry is a newly fabricated material that is expected to possess fascinating electronic, thermal, mechanical, and chemical properties. The possibility of further tuning the C 3 N properties upon the adsorption of foreign adatoms is thus among the most attractive research. We carried out extensive ab initio density functional theory simulations to investigate the adsorption of various elements including nonmetallic, metalloidic, and metallic elements on the C 3 N monolayer. While pristine C 3 N acts as a semiconductor with an indirect electronic band gap; the functionalization with nonmetallic and semimetallic elements leads to a p-type doping and induces metallic behavior to the monolayer. On the contrary, metallic adsorption depending on the adatom size and the number of valence electrons may result in semiconducting, half-metallic, or metallic properties. Whenever metallic foreign atoms conduct metallic characteristics, they mostly lead to the n-type doping by electron donation to the surface. Moreover, adsorption of transition metals could enhance the magnetic behavior of the monolayer due to the contribution of d electronic states. These results suggest that C 3 N illustrates viable electromagnetic properties that could be promising for semiconducting, nanosensor, and catalytic applications.