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

Abstract

Two-dimensional polyaniline with a C3N stoichiometry is a newly fabricated material that is expected to possess fascinating electronic, thermal, mechanical, and chemical properties. The possibility of further tuning the C3N 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 C3N monolayer. While pristine C3N 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 el...