Details
| Original language | English |
|---|---|
| Pages (from-to) | 18575-18583 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue number | 34 |
| Early online date | 17 Aug 2017 |
| Publication status | Published - 31 Aug 2017 |
| Externally published | Yes |
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 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.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Energy(all)
- General Energy
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Journal of Physical Chemistry C, Vol. 121, No. 34, 31.08.2017, p. 18575-18583.
Research output: Contribution to journal › Article › Research › peer review
}
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 -