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

TL;DR

This study uses DFT simulations to explore how various adatoms modify the electronic, magnetic, and chemical properties of a novel 2D C3N material, revealing potential for diverse applications.

Contribution

It provides a comprehensive analysis of how different metallic, metalloidic, and nonmetallic adatoms alter C3N's properties, highlighting new tunability avenues.

Findings

Nonmetallic and semimetallic adatoms induce p-type doping and metallic behavior.

Metallic adatoms can result in semiconducting, half-metallic, or metallic states.

Transition metal adsorption enhances magnetic properties.

Abstract

Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has 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 researches. We carried out extensive ab-initio density functional theory (DFT) 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 other hand, 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 C3N illustrates viable electronic-magnetic properties which could be promising for semiconducting, nanosensores and catalytic applications.