Surface Science 670 (2018) 33–43

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Surface Science
journal homepage: www.elsevier.com/locate/susc

First-principles investigation on defect-induced silicene nanoribbons — A

superior media for sensing NH3, NO2 and NO gas molecules
Gurleen Kaur Walia∗, Deep Kamal Kaur Randhawa
Department of Electronics and Communication Engineering, Guru Nanak Dev University, Regional Campus, Jalandhar 144007, India

a r t i c l e i n f o a b s t r a c t

Keywords: In this paper, the electronic and transport properties of armchair silicene nanoribbons (ASiNRs) are analyzed
Armchair silicene nanoribbons for their application as highly selective and sensitive gas molecule sensors. The study is focused on sensing three
Sensors nitrogen based gases; ammonia (NH3 ), nitrogen dioxide (NO2 ) and nitric oxide (NO), which depending upon their
Molecular adsorption
adsorption energy and charge transfer, form bonds of varying strength with ASiNRs. The negligible band gap of
Nitrogen based gases
ASiNRs is tuned by adding a defect in ASiNRs. Adsorption of NH3 leads to the opening of band gap whereas on
Density functional theory
adsorption of NO2 and NO, ASiNRs exhibit metallic nature. Distinctly divergent electronic and transport properties
of ASiNRs are observed and on adsorption of NH3, NO2 and NO, renders them suitable for sensing them. All gas
molecules show stronger adsorption on defective ASiNRs (D-ASiNRs) as compared to pristine ASiNRs (P-ASiNRs).
The work reveals that introduction of defect can drastically improve the sensitivity of ASiNRs.
© 2017 Elsevier B.V. All rights reserved.

1. Introduction as Spanish Initiative for Electronic Simulations with Thousands of Atoms

There has been continuous advancement in chemical processes and
activities in the last century. The developing industrial and chemical
technologies have adversely affected human health and environment
due to the release of poisonous matter in solid, liquid and gaseous forms.
To monitor and prevent the adverse effect of the poisonous matter, there
is a need of ultra sensitive sensors that can be used to sense the gases
at molecular level. Many low cost sensors having high sensitivity have
been developed [1–15]. Silicene, an analogue of graphene for silicon,
has been recently explored [16–22] and found to have outstanding ap-
plications in the field-effect transistors [23,24], spintronics [25] and
sensing [26]. It is of great interest nowadays due to its notable properties
including quantum Hall effect [27], half-metallicity [28], giant magne-
toresistance [29], ferromagnetism [30] and superconductivity [31]. The
honeycomb structure of silicene is buckled due to the tendency of silicon
to have both sp2 and sp3 hybridization. Buckled structure of silicene is
found to be more stable than planar one due to which its band gap is
tuned more extensively [32]. In this paper, first-principles methods have
been employed based on density functional theory (DFT) to investigate
the adsorption behavior of NH3 , NO2 and NO molecules on ASiNRs.
The results prove the promising nature of D-ASiNRs as an ultra sensi-
tive sensor. In recent years, silicene has been recognized as an optimal
sensor for diverse gases [33–39] using various simulation packages such
(SIESTA) [32,33], Virtual NanoLab (VNL) [34], DMol [34], PHASE [36],
Vienna Ab initio simulation package (VASP) [37], Gaussian 09 package
[40] and Cambridge Serial Total Energy Package (CASTEP) [41].
In this work, the electronic and transport behavior of NH3 , NO2 and
NO adsorbed on P-ASiNRs and D-ASiNRs are analyzed via first-principles
calculations. Our results indicate that NH3 , NO2 and NO prefer to chem-
ically adsorb on D-ASiNRs with high adsorption energies as compared
to its pristine counterparts. Sensitivity and selectivity are the two prime
parameters to characterize the sensing performance of a sensor. The aim
of this study is two-fold. Firstly, the electronic and transport properties
are calculated to estimate the gas discrimination of ASiNR with respect
to sensitivity and selectivity. Secondly, a vacancy defect is introduced to
reveal the improved gas sensing capability of ASiNR, which is created
by removal of a silicon atom in ASiNR.
2. Computational details
All the electronic and transport calculations are carried out using
non-equilibrium Green’s function (NEGF) combined with DFT as imple-
mented in Virtual NanoLab Atomistix Toolkit (VNL-ATK) package pro-
vided by Quantumwise [42]. The Local Density Approximation (LDA)
of Perdew–Zinger (PZ) with a double-zeta polarized (DZP) basis set is
used as the exchange-correlation function [43–45]. The ASiNR taken
is 9 atoms wide (ASiNR-9) and is buckled by 0.44 Å [46] as shown in

∗
Corresponding author.
E-mail address: deepkamal.ecejal@gndu.ac.in (D.K.K. Randhawa).

https://doi.org/10.1016/j.susc.2017.12.013
Received 19 September 2017; Received in revised form 17 December 2017; Accepted 23 December 2017
Available online 25 December 2017
0039-6028/© 2017 Elsevier B.V. All rights reserved.
G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Table 1
The calculated adsorption energy (Ead ), charge transfer (Δq), binding distance (D) and
band gap (Eg ).

Device Gas Ead (eV) Δq (e) D (Å) Eg (eV)

Pristine ASiNR NH3 −1.51 0.003 2.79 0.4205 (Semiconductor)

NO2 −1.74 0.04 1.75 Metallic
NO −1.75 0.045 1.74 Metallic
Defective ASiNR NH3 −1.76 0.094 1.92 0.2316 (Semiconductor)
NO2 −1.99 0.119 1.68 Metallic
NO −2.11 0.238 1.71 Metallic

uration by placing itself at 1.92 Å with N atom attached to the Si atom

Fig. 1. (a) Buckling structure of ASiNR with buckling height 0.44 Å (b) schematic struc-
tural two-probe model of armchair silicene nanoribbon (W = 9) gas sensor with two elec-
trodes and scattering region.
and H atoms facing outwards. One of the H–N–H bond angles and bond
lengths rise to 111.1° and 1.07 Å respectively. NO2 maintains a distance
of 1.75 Å from P-ASiNR with one O atom connected to Si at the hill site.
The O–N–O angle is shortened to 112° from 134.3° and bond length
rises to 1.35 Å from 1.197 Å. In D-ASiNR, all the three atoms of NO2
make contact with the Si atoms and the O–N–O angle is shortened to
101.3° with its bond length rising to 1.53 Å. For the case of NO, in pris-
tine as well as defective ASiNR, both N and O atoms make contact with
Si atoms and the bond length increases to 1.42 Å from 1.15 Å in both
cases.
3.1. Band structure

Pristine silicene is a zero band gap material, hence it is a semimetal.

Fig. 1(a). The electron temperature is maintained at 300 K. The density
mesh cut off is set to 75 Hartree. All the geometries are fully relaxed
after gas adsorption, prior to the calculations, till values of force and
stress tolerance are less than 0.05 eV/Å and 0.0006 eV/Å3 , respectively.
In the Brillouin zone, k-point sampling of 1 × 1 × 12 using Monkhorst–
Pack grid, is used for geometry optimization and 1 × 1 × 100 k-points
for electronic and transport calculations. All simulations are carried out
self-consistently.
The bias voltage is swept from 0 to 2 V in steps of 0.2 V. This voltage
range is selected according to the projections of the International Tech-
nology Roadmap for Semiconductors (ITRS Roadmap) [47]. For inves-
tigating the transport properties, the entire system is divided into three
regions: left electrode, scattering (middle) region and right electrode as
shown in Fig. 1(b). The edge-dangling bonds of ASiNRs are passivated
by hydrogen (H) atoms while the surfaces are left pristine as the edges
are more reactive than the surface [48].
3. Results and discussions
The gas molecules were initially placed at a distance of around 3 Å
from ASiNR at different positions with different orientations to achieve
the most favorable adsorption configurations. After full optimization,
they prefer different geometries and reorient themselves at a certain
distance known as binding distance (D), depending upon their reactiv-
ity. Fig. 2 presents the most stable configurations after full relaxation.
The inset in Fig. 2(b) presents the exact location of the defect created.
The location of defect greatly affects the value of adsorption energy.
So out of many defects created, the one having the maximum negative
value is selected. More negative the adsorption energy is, more stable
is the system. In P-ASiNR, NH3 stands at a distance of 2.79 Å with N
atom facing outwards and the H–N–H bond angle shortened to 105.4°
which was 107.3° before optimization. One of the N–H bond lengths
rises to 1.034 Å from 1.01 Å. In D-ASiNR, NH3 obtains the stable config-
With the introduction of defect and adsorption of gases, there is a sig-
nificant increase in the band gap of P-ASiNR making it a narrow gap
semiconductor. Due to this change, ASiNRs act a suitable gas sensor.
Fig. 3(a) and (b) shows the band structure of pristine and defective AS-
iNRs respectively where the Fermi level has been set to zero energy,
shown as horizontal dashed line. Fig. 4 presents the band structures of
the P-ASiNRs (a, c and e) and D-ASiNRs (b, d and f) with NH3 , NO2 and
NO adsorption respectively. When NH3 is adsorbed on P-ASiNR, band
gap increases to 0.4205 eV while it is 0.2316 eV for D-ASiNR. With the
adsorption of NO2 and NO on pristine as well as defective ASiNRs, the
system becomes metallic as almost flat bands are seen on the Fermi lev-
els as shown in Fig. 4(c)–(f). These two gases show the same behavior
when they are adsorbed on graphene-like BC3 [49]. For the case of sil-
icene with the supercell size of 4 × 4, NO shows semiconductor behavior
whereas NO2 shows metallic behavior [37].
3.2. Adsorption energy and charge transfer
More negative the value of Ead is, stronger is the molecular adsorp-
tion on ASiNRs [21,24–26]. With the introduction of defect, the inter-
action, charge transfer and hence Ead between the gas molecules and
ASiNRs increase, thereby increasing the sensitivity of ASiNRs. The ad-
sorption energy is calculated as:
Ead = E(ASiNR+GasMolecule) − E (ASiNR) − E (GasMolecule) (1)
where E(ASiNR+Gas Molecule), E(ASiNR) and E(Gas Molecule) are the total ener-
gies of the relaxed gas molecule on the ASiNR, ASiNR and gas molecule,
respectively.
Positive charge transfer denotes transfer of electrons from gas
molecule to ASiNR and vice-versa. There is an electron charge transfer
from the gas molecules to ASiNR showing electron donating behavior of
all the gases. The descending order of the adsorption energy as well as
charge transfer values is NO on D-ASiNR > NO2 on D-ASiNR > NH3 on D-
ASiNR > NO on P-ASiNR > NO2 on P-ASiNR > NH3 on P-ASiNR. Table 1
provides the calculated values of the adsorption energies, charge trans-
fers, binding distances and energy band gaps of the ASiNR-gas complex.
Fig. 5 provides the total electronic charge density depicting the orbital

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G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 2. Fully optimized configurations of P-ASiNRs on adsorption of (a) NH3 (c) NO2 (e) NO and D-ASiNRs on adsorption of (b) NH3 (d) NO2 (f) NO.

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G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 3. Band structures of (a) pristine and (b) defective ASiNRs.

Fig. 4. Band structures of P-ASiNRs on adsorption of (a) NH3 (c) NO2 (e) NO and D-ASiNRs on adsorption of (b) NH3 (d) NO2 (f) NO.

36
G.K. Walia, D.K.K. Randhawa
Fig. 4. Continued
Fig. 5. Total electronic charge densities of P-ASiNRs on adsorption of (a) NH3 (c) NO2
(e) NO and D-ASiNRs on adsorption of (b) NH3 (d) NO2 (f) NO at an isovalue of 0.2.
overlap between the gas molecule and ASiNR. The charge transfer and
orbital mixing bring significant changes to the electronic structure of
ASiNR, which aids in better sensing.
3.3. Density of states (DOS)
The total electronic density of states is found to verify the effects of
gas adsorption on ASiNRs’ electronic properties. The DOS has zero value
corresponding to the band gap as given in band structure diagrams in
Fig. 4. Fig. 6(a) shows the comparison of density of states of pristine
and defective ASiNRs without adsorption of any gas molecule. The DOS
of pristine and defective ASiNRs are compared with their correspond-
ing ASiNR-gas complexes in Fig. 6(b),(d) and (f) and Fig. 6(c),(e) and
(g) respectively. The DOS peaks in case of D-ASiNRs are far higher than
that of P-ASiNRs, indicating that more number of states is available to
be occupied as shown in Fig. 6(b)–(g). With the adsorption of NH3 , the
ASiNRs exhibit semiconductor nature as shown in Fig. 6(b) and (c). It is
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Surface Science 670 (2018) 33–43
observed that this leads to zero conduction at Fermi level. For nanorib-
bons with NO2 and NO adsorption, there is a rise in number of avail-
able states at Fermi level when compared with nanoribbons without gas
adsorption. So ASiNRs behave as a metal after adsorption of these gas
molecules. For NO2 and NO adsorption, the number of available states at
the Fermi level as compared with pristine and defective ASiNRs without
any adsorption is more as the structures now behave as a metal [35].
3.4. Current–voltage characteristics
Fig. 7 presents the current voltage characteristics of the adsorbed
gases on pristine and defective ASiNRs. The graph is in compliance with
the values of adsorption energy and charge transfer. For instance, NO on
D-ASiNR exhibits maximum adsorption energy as well as charge trans-
fer with ASiNR surface thereby leading to the maximum current. The
current values of D-ASiNRs with adsorbed gas molecules are more than
their pristine counterparts. There is minimum flow of current in case of
NH3 adsorption on P-ASiNR.
The current-voltage characteristics have been calculated using Lan-
dauer formula [50] as:
( ) ( )[ ]
ID = 2e2 ∕h T E,VD fl (E) − fr (E) dE (2)
∫
where e is the electron charge, h is Planck’s constant, VD is the bias
voltage, E is the electron energy, fl (E) and fr (E) denote the Fermi distri-
bution functions at the left and right electrodes, respectively. T (E, VD )
is the transmission coefficient as a function of E and VD .
3.5. Transmission spectrum
Fig. 8 shows the transmission spectrum (TS) of pristine and defec-
tive ASiNRs without adsorption of any gas. As in Fig. 8(a), the value
of transmission coefficient T (E) is 1 at energy of 0 eV, hence it proves
the metallic nature of P-ASiNRs. With the introduction of defect, T (E)
becomes 0.62 as shown in Fig. 8(b).
Fig. 9 shows the transmission spectrum of pristine and defective AS-
iNRs adsorbed with the foresaid gases when the applied voltage is 0 V.
There is no transmission peak observed in the energy window of AS-
iNR when NH3 is adsorbed on them which is in compliance with their
respective band structures and DOSs. It is evident from the transmis-
sion spectrum graphs in Fig. 9 that there is a broad energy range with
negligible transmission values, which corresponds to the band gap of
the respective geometries. Contrariwise, metallic behavior is seen when
NO2 and NO are adsorbed on the nanoribbons.
G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 6. DOS comparisons of (a) Pristine v/s defective ASiNRs without gas adsorption; P-ASiNRs without and with (b) NH3 (d) NO2 (f) NO adsorption; D-ASiNRs without and with (c)
NH3 (e) NO2 (g) NO adsorption.

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G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 7. Current voltage characteristics.

Fig. 10 presents the transmission spectrum of D-ASiNRs adsorbed

with NH3 for varying bias ranging from 0 V to 1 V with step size of 0.2 V.
For an applied voltage bias of 0 V, there is no transmission as shown in
Fig. 10(a) implying no current through the sample as seen in Fig. 7. Step
increase of 0.2 V in voltage has visibly no effect on transmission; hence
no change in current value. Further increase in bias voltage is observed
to modify the transmission spectrum. It is observed that for a voltage of
0.4 V and higher, there is continuous increment in transmission resulting
in corresponding increase in current flow as well.

3.6. Transmission eigenstates

Divergent transmission spectrums are obtained for various gases. Fig. 8. Transmission spectrums of pristine and defective ASiNRs at an applied voltage of
For further investigations, transmission eigenstates are also considered, 0 V.

which are the eigenfunctions of the transmission matrix in real space.

The transmission eigenstates of all the six variants are shown in Fig. 11.
The isosurface plot is chosen, which denotes the absolute value of the
wave function. The eigenstates are found at an applied bias of 1.6 V and
at an isovalue of 0.02. The eigenstates in Fig. 11(a), (c) and (e) belong to
P-ASiNRs whereas Fig. 11(b), (d) and (f) correspond to the D-ASiNRs. On
analyzing the eigenstates, it is revealed that the transmission eigenstates
of D-ASiNRs are delocalized for all the 3 gases as shown in Fig. 11(b), (d)
and (f), indicating that an electron from left electrode can propagate to
the right electrode with a high-transmission probability. The situation
current voltage characteristics, Mulliken population, transmission spec-
for P-ASiNRs is entirely different with strong localization of eigenstates
trum and transmission eigenstates were analyzed. There is no band gap
for all the gases as shown in Fig. 11(a), (c) and (e), implying that the
in P-ASiNR which was tuned up by introducing defect and adsorption of
probability of an electron to pass through the P-ASiNRs is low. Ergo,
gas molecules. ASiNRs behave as semiconductors on adsorption of NH3
D-ASiNRs conduct more current as compared with P-ASiNRs.
while adsorption of NO2 and NO make them metallic in nature. It has
also been found that all the gases behave as electron-donors, donating
4. Conclusion charge to ASiNRs. The DOS and current values of D-ASiNRs are more
as compared with their pristine counterparts. Also it was found that
In this paper, ASiNRs in pristine and defective forms were inves- the value of transmission coefficient T (E) increases with the increase
tigated using DFT and NEGF to explore their electronic and transport in the applied bias, resulting in the rise of current as well. All gases are
properties of sensing the gas molecules of NH3 , NO2 and NO. All three compared based on several parameters. D-ASiNRs adsorbed with NO are
gas molecules have low charge transfer with P-ASiNRs, suggesting weak found to have the maximum current and P-ASiNRs adsorbed with NH3
interaction among them. With the introduction of defect, these N-based possess the minimum current. Hence sensitivity and selectivity of AS-
gases form strong chemical bonds with ASiNRs due to which their inter- iNR gas sensors could be greatly enhanced by the introduction of defect
action increases. The electronic properties such as band structure, den- into silicene which is evident from the changes in their electronic and
sity of states and adsorption energy, and transport properties such as transport properties.

39
G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 9. Transmission spectrums of P-ASiNRs on adsorption of (a) NH3 (c) NO2 (e) NO and D-ASiNRs on adsorption of (b) NH3 (d) NO2 (f) NO at an applied voltage of 0 V.

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G.K. Walia, D.K.K. Randhawa Surface Science 670 (2018) 33–43

Fig. 10. Transmission spectrum of D-ASiNR with NH3 for bias range 0–1 V with step size 0.2 V.

41
G.K. Walia, D.K.K. Randhawa
Fig. 11. Transmission eigenstates of P-ASiNRs on adsorption of (a) NH3 (c) NO2 (e) NO and D-ASiNRs on adsorption of (b) NH3 (d) NO2 (f) NO at a bias of 1.6 V.
Acknowledgments
The authors would like to thank Quantumwise for their valuable sup-
port. G. K. Walia wants to acknowledge University Grants Commission,
New Delhi, India, for Junior Research Fellowship.
Funding: This work was supported by Department of Science & Tech-
nology (DST) of India–Promotion of University Research and Scientific
Excellence (PURSE) scheme.
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