Silicene is a material in which silicon atoms are packed in two-dimensional hexagonal lattice, similar to that of graphene. Compared to graphene, silicene has promising potential to be applied in microelectronic technology because of its compatibility with silicon comonly used in semiconducting devices. Natrium and chlorine are easy to extract and can be used as dopants in FET (Field Effect Transistor). In this work, the effects of adsorption energy and electronic structure of silicene to both natrium and chlorine atoms are calculated with Density Functional Theory (DFT). The results show that dopings of Na transform silicene which is initially semimetal into a metal. Then dopings of Cl Top-site transform silicene into a semiconducting material and doping of Na and Cl simultaneously transfoms silicene into a conducting material.

1.
Zheng
,
F.
,
Zhang
,
C.
,
Yan
,
S.
&
Li
,
F.
Novel electronic and magnetic properties in N or B doped silicene nanoribbons
.
J. Mater. Chem. C
1
,
2735
2743
(
2013
).
2.
Osborn
,
T. H.
,
Farajian
,
A. a.
,
Pupysheva
,
O. V.
,
Aga
,
R. S.
&
Lew Yan Voon
,
L. C.
Ab initio simulations of silicene hydrogenation
.
Chem. Phys. Lett
511
,
101
105
(
2011
).
3.
Liu
,
C.-C.
,
Feng
,
W.
&
Yao
,
Y.
Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium
.
Phys. Rev. Lett.
107
,
76802
(
2011
).
4.
Feng
,
B.
 et al. 
Evidence of silicene in honeycomb structures of silicon on Ag(111
).
Nano lett.
12
,
3507
11
(
2012
).
5.
Stȩpniak-Dybala
,
A.
,
Jałochowski
,
M.
&
Krawiec
,
M.
Silicene Nanoribbons on Pb-Reconstructed Si(111) Surface
.
Condens. Matter
1
,
8
(
2016
).
6.
Meng
,
L.
 et al. 
Buckled silicene formation on Ir(111
).
Nano Lett.
13
,
685
690
(
2013
).
7.
Chiappe
,
D.
 et al. 
Two-dimensional Si nanosheets with local hexagonal structure on a MoS 2 surface
.
Adv. Mater.
26
,
2096
2101
(
2014
).
8.
Fleurence
,
A.
 et al. 
Experimental evidence for epitaxial silicene on diboride thin films
.
Phys. Rev. Lett.
108
,
1
5
(
2012
).
9.
Van Den Broek
,
B.
 et al. 
First-principles electronic functionalization of silicene and germanene by adatom chemisorption
.
Appl. Surf. Sci.
291
,
104
108
(
2014
).
10.
Chiappe
,
D.
,
Grazianetti
,
C.
,
Tallarida
,
G.
,
Fanciulli
,
M.
&
Molle
,
A.
Local electronic properties of corrugated silicene phases
.
Adv. Mater
24
,
5088
93
(
2012
).
11.
Rachel
,
S.
&
Ezawa
,
M.
Giant magnetoresistance and perfect spin filter in silicene, germanene, and stanene
.
Phys. Rev. B - Condens. Matter Mater. Phys.
89
,
1
6
(
2014
).
12.
Kou
,
L.
 et al. 
Encapsulated Silicene: A Robust Large-Gap Topological Insulator
.
ACS Appl. Mater. Interfaces
150825062701004 (
2015
). doi:
13.
Trivedi
,
S.
,
Srivastava
,
A.
&
Kurchania
,
R.
Silicene and germanene: A first principle study of electronic structure and effect of hydrogenation-passivation
.
J. Comput. Theor. Nanosci.
11
,
781
788
(
2014
).
14.
Du
,
Y.
 et al. 
Tuning the Band Gap in Silicene by Oxidation
.
ACS Nano
8
,
10019
10025
(
2014
).
15.
Drummond
,
N. D.
,
Zólyomi
,
V.
&
Fal’ko
,
V. I.
Electrically tunable band gap in silicene
.
Phys. Rev. B
85
,
75423
(
2012
).
16.
Quhe
,
R.
 et al. 
Tunable and sizable band gap in silicene by surface adsorption
.
Sci. Rep.
2
, (
2012
).
17.
Lee
,
Y.
,
Yun
,
K. H.
,
Cho
,
S. B.
&
Chung
,
Y. C.
Electronic properties of transition-metal-decorated silicene
.
ChemPhysChem
15
,
4095
4099
(
2014
).
18.
Pi
,
X.
 et al. 
Density functional theory study on boron- and phosphorus-doped hydrogen-passivated silicene
.
Phys. Chem. Chem. Phys.
17
,
4146
4151
(
2015
).
19.
Pack
,
J. D.
&
Monkhorst
,
H.
J. special points for Brillouin-zone integrations
.
Phys. Rev. B
13
,
5188
(
1976
).
20.
Perdew
,
J. P.
,
Kieron
,
B.
&
Ernzerhof
,
M.
Generalized Gradient Approximation Made Simple
.
Phys. Rev. Lett.
77
,
3865
(
1996
).
21.
Gonze
,
X.
 et al. 
First-principles computation of material properties: The ABINIT software project
.
Comput. Mater. Sci.
25
,
478
492
(
2002
).
22.
Song
,
X.
 et al. 
Effects of Cl adatom on Na-Decorated graphene
.
J. Phys. D. Appl. Phys.
48
,
225304
(
2015
).
23.
Kara
,
A.
 et al. 
A review on silicene - New candidate for electronics
.
Surf. Sci. Rep.
67
,
1
18
(
2012
).
24.
Guzmán-Verri
,
G. G.
&
Lew Yan Voon
,
L. C.
Electronic structure of silicon-based nanostructures
.
Phys. Rev. B - Condens. Matter Mater. Phys.
76
,
75131
(
2007
).
25.
Cahangirov
,
S.
,
Topsakal
,
M.
,
Aktürk
,
E.
,
Şahin
,
H.
&
Ciraci
,
S.
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium
.
Phys. Rev. Lett.
102
,
236804
(
2009
).
26.
Sahin
,
H.
&
Ciraci
,
S.
Chlorine adsorption on graphene: Chlorographene
.
J. Phys. Chem. C
116
,
24075
24083
(
2012
).
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