TY - JOUR

T1 - Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N

AU - Makaremi, Meysam

AU - Mortazavi, Bohayra

AU - Singh, Chandra Veer

N1 - Publisher Copyright: © 2017 American Chemical Society. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2017/8/31

Y1 - 2017/8/31

N2 - 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 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 electromagnetic properties that could be promising for semiconducting, nanosensor, and catalytic applications.

AB - 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 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 electromagnetic properties that could be promising for semiconducting, nanosensor, and catalytic applications.

UR - http://www.scopus.com/inward/record.url?scp=85028658319&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.7b04511

DO - 10.1021/acs.jpcc.7b04511

M3 - Article

AN - SCOPUS:85028658319

VL - 121

SP - 18575

EP - 18583

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 34

ER -