Appl Phys A (2012) 108:283–289
DOI 10.1007/s00339-012-6933-3
Carbon dioxide detection by boron nitride nanotubes
Hamze Mousavi · Jamshid Moradi Kurdestany ·
Mehran Bagheri
Received: 10 February 2012 / Accepted: 10 April 2012 / Published online: 27 April 2012
© Springer-Verlag 2012
Abstract The effect of gas molecule adsorption is inves-
tigated on the density of states of (9,0) zigzag boron nitride
nanotube within a random tight-binding Hamiltonian model.
The Green function approach and coherent potential approx-
imation have been implemented. The results show that the
adsorption of carbon dioxide gas molecules by boron atoms
only leads to a donor type semiconductor while the ad-
sorption by nitrogen atoms only leads to an acceptor. Since
the gas molecules are adsorbed by both boron and nitrogen
atoms, a reduction of the band gap is found. In all cases,
increasing the gas concentration causes an increase in the
height of the peaks in the band gap. This is due to an in-
creasing charge carrier concentration induced by adsorbed
gas molecules.
1 Introduction
Theoretical studies of boron nitride nanotubes (BNNTs),
have led to a renewal of interest in experimental studies
H. Mousavi ()
Department of Physics, Razi University, Kermanshah, Iran
e-mail: hamze.mousavi@gmail.com
Fax: +98-831-4274556
H. Mousavi
Nano Science and Nano Technology Research Center, Razi
University, Kermanshah, Iran
J.M. Kurdestany
Department of Physics, Indian Institute of Science, Bangalore
560 012, India
M. Bagheri
Condensed Matter Group, Laser and Plasma Research Institute,
Shahid Beheshti University, G.C., Evin, Tehran 19835-63113,
Iran
[1–3]. Since the BNNTs’s structure in hexagonal form is
analogous to carbon nanotubes (CNTs), boron (B) and nitro-
gen (N ) atoms can be replaced by the carbon atoms (Fig. 1).
Although CNTs and BNNTs have similar structures, but
their properties are quite different. Theoretical studies sug-
gest that BNNTs are wide gap semiconductors with a uni-
form electronic band gap, Eg ∼ 5.5 eV [1, 4], and this band
gap is independent of either the diameter or chirality of BN-
NTs (Fig. 2) [1, 4–9] while metallic or semiconducting be-
havior in CNTs is observed from the electrical conductance
[10].
Gas sensors are widely used in various fields, e.g., in
industry for environmental analysis, in medical diagnostics
etc. However, CNTs have the potential to be developed as a
gas sensing material due to their inherent properties such as
their small size, great strength, high electrical, and thermal
conductivity, and high specific surface area [10–16]. Simi-
lar to CNTs, the effects of gas adsorption on the electronic
properties of BNNTs have attracted certain attention [17–
23]. For example, the adsorption of molecular hydrogen on
BNNTs has been studied by using density functional the-
ory (DFT) [17, 18]. They found an even–odd oscillation be-
havior of the adsorption energy of hydrogen atoms on the
tube. Using molecular-dynamics simulations, collision and
adsorption investigated by Han et al. [19]. They discussed
that at incident energies below 14 eV hydrogen bounces off
the BNNT wall and at incident energies between 14 and
22 eV each hydrogen molecule is dissociated at the exterior
wall. Using DFT within the generalized gradient approxima-
tion, methane adsorption onto BNNT and CNT is considered
by Ganji et al. [20]. They showed that the methane molecule
is preferentially adsorbed onto the CNT with a binding en-
ergy of −2.84 kcal/mol. They also found that the methane
adsorptive capability for the exterior surface increases for
wider CNTs and decreases for wider BNNTs. Adsorption of
284
Fig. 1 Geometry of hexagonal BN sheet. Each Bravais lattice unit
cell includes two nonequivalent sites which are denoted by B1 and N1 .
Three vectors r01 , r02 and r03 connect a B1 (N1 ) site to its nearest-
neighbor N1 (B1 ) sites. The primitive vectors are (a1 , a2 ) and a0 is
Fig. 2 The DOS of pure zigzag (9,0), armchair (5,5) BNNTs and also
hexagonal sheet of BN. The figure indicates that this structures are
wide gap semiconductors with a uniform electronic band gap which is
independent of system’s geometry
carbon dioxide (CO2 ) on the BNNT is one of the interest-
ing cases for detection of gases by nanomaterials [24–28],
for example, using ab initio calculations, plane waves and
localized atomic orbitals; strong CO2 adsorption on boron-
rich BNNT has been recently reported [24].
Before we present the details of our study, we summa-
rize our principal results. We present an extensive study of
the effect of CO2 (in general form it is denoted by XY2 ) ad-
sorption on density of states (DOS) of (9,0) zigzag BNNT
in the random tight-binding model and for this we develop
the Green function method. Since the gas molecules are ad-
sorbed randomly by the BNNT’s atoms, we need to cal-
culate the configurationally averaged Green function [29,
30] by using the coherent potential approximation (CPA).
The remaining part of this paper is organized as follows. In
Sect. 2, we introduce the model and obtain the equation of
motion within the random tight-binding Hamiltonian model.
H. Mousavi et al.
interatomic distance. Zigzag BNNTs can be thought of as a tube rolled
from a hexagonal sheet of BN in x direction. The figure also shows a
schematic adsorption of two molecules by B1 and N1 sites
In Sect. 3, the CPA method is introduced. In the two last
sections, we present the numerical results, discussion and
conclusion.
2 Model and framework
We study the random tight-binding model defined by the
Hamiltonian
  0αβ  β
α
+ εiα δij δαβ ciα† cj ,
 
H=− tij − ε0i (1)
ij αβ
where α and β refer to the B1 or N1 sites inside the Bravais
0αβ
lattice unit cell (Fig. 1), tij is the amplitude for a π elec-
trons to hop from site α in the unit cell i to the site β in the
nearest-neighbor unit cell j; ε0iα = ε (−ε ) is the on-site en-
0 0
ergy of B (N ) atom in the Bravais lattice unit cell i; εiα is the
random on-site energy for sub-site α in the Bravais lattice
unit cell i in which it takes a value of zero with probability
1 − c for host (B1 or N1 ) sites and nonzero with probability
c for impurity (gas adsorbed) sites, where c is concentra-
tion of gas molecule adsorption and ciα† (ciα ) is the electron
creation (annihilation) operator at the site α in the Bravais
lattice unit cell i. In our calculations we take the chemical
potential μ = 0, which corresponds to contribution of one
electron per pz orbital in the system. We assume the units
with  = 1.
Since each B (N ) atom in the Bravais lattice unit cell can
adsorb a XY2 gas molecules (Fig. 1), the Hamiltonian of the
system is given by a 8 × 8 matrix with the following basis
kets of the Hilbert space:
 B  B  B  B  N  N  N  N
Φ 1 , Φ 2 , Φ 3 , Φ 4 , Φ 1 , Φ 2 , Φ 3 , Φ 4 ,
(2)
where B1 (N1 ) denotes B (N ) atom in the Bravais lattice
unit cell while B2 (N2 ), B3 (N3 ) and B4 (N4 ) are adsorption
Carbon dioxide detection by boron nitride nanotubes 285

atoms XY2 (Fig. 1). So, the Green function is given by a where G0 (i, j ; E) is given by
8 × 8 matrix, 1  ik.rij
G0 (i, j ; E) = e (EI + ε 0 − ǫ k )−1 , (11)
G BB (i, j ; τ ) G BN (i, j ; τ ) N
G(i, j ; τ ) = , (3) k
G NB (i, j ; τ ) G NN (i, j ; τ ) N is number of Bravais lattice unit cells in the system, ǫ k
in which τ denotes the imaginary time and for a typical 4 × 4 is the Fourier transformation of t0iℓ and rij ’s are three vec-
sub-matrix, G BB (i, j ; τ ) can be written as tors that connect a B1 (N1 ) site to its nearest-neighbor sites
⎛ B1 B1 (Fig. 1),
G (i, j ; τ ) GB1 B2 (i, j ; τ )
GB2 B1 (i, j ; τ ) GB2 B2 (i, j ; τ ) a0 √ 
G BB (i, j ; τ ) = ⎜ r01 = a0 ey , r02 = 3ex − ey ,
⎜
⎝ GB3 B1 (i, j ; τ ) GB3 B2 (i, j ; τ ) 2
a0 √ (12)
GB4 B1 (i, j ; τ ) GB4 B2 (i, j ; τ )

r03 = − 3ex + ey .
2
GB1 B3 (i, j ; τ ) GB1 B4 (i, j ; τ )
⎞
Here a0 is interatomic distance, {ex , ey } are the unit vectors
GB2 B3 (i, j ; τ ) GB2 B4 (i, j ; τ ) ⎟
⎟, (4) in BN plane, k = kx ex + ky ey is a two-dimensional wave
GB3 B3 (i, j ; τ ) GB3 B4 (i, j ; τ ) ⎠
GB4 B3 (i, j ; τ ) GB4 B4 (i, j ; τ ) vector in the first Brillouin zone with the following compo-
nents:
β†
where Gαβ (i, j ; τ ) = −T ciα (τ )cj (0), and T is the time   
4 π
 
4 π
ordering operator. kx ∈ − ,+ ,
3 a 3 a
Using Hamiltonian in Eq. (1) and the Green function      (13)
technique, the equation of motion for the electrons can be 2 π 2 π
ky ∈ − √ ,+√ ,
written as 3 a 3 a
√
 ∂
 
where a = |a1 | = |a2 | = 3a0 , and {a1 , a2 } are primitive
−I + ε0i + εi δiℓ + t0iℓ G(ℓ, j ; τ ) = δ(τ )δij I,
∂τ vectors (Fig. 1) [33],
ℓ
(5) a √ 
a1 = aex , a2 = −ex + 3ey . (14)
2
where I is a 8 × 8 unit matrix and δ(τ ) is a Dirac δ-function.
Using an imaginary time Fourier transformation, We note that the periodic boundary condition in the x di-
rection implies that exp(ikx L) = 1, where L = 2πR and
1  −iωn τ R is the BNNT’s radius and kx is restricted to kx = 2πr
G(ℓ, j ; τ ) = e G(ℓ, j ; iωn ), (6) L =
β n √ 2πr , where {p, q, r} are integers. Also, the nonzero
a 2
p +pq+q 2
and the following relation [31]: elements of the hopping matrix, t0ij , can be written as,
0B1 N1 0N1 B1
1 β

tij = tij ≡ t (here ij  denotes the nearest-neighbor
dτ ei(ωm −ωn )τ = δmn , (7)  
β 0 sites), and therefore the Fourier transformation of t0ij can be
we obtain represented by
0 0 0 0 ǫk 0 0 0
 ⎛ ⎞
(iωn I + ε0i + εi )δiℓ + t0iℓ G(ℓ, j ; iωn ) = δij I,

(8)
ℓ
⎜ 0 0 0 0 0 0 0 0⎟
⎜ ⎟
⎜ 0 0 0 0 0 0 0 0⎟
where β is the inverse of temperature, ωn = π(2n+1)/β are ⎜
⎜ 0 0 0 0 0 0 0 0⎟
⎟
the fermionic Matsubara frequencies and {m, n} are integer ǫk = ⎜ ⎜ ǫ∗ 0 0 0 0 0 0 0 ⎟ ,
⎟ (15)
numbers. Analytical continuation, iωn → E = E + i0+ , of ⎜ k
⎜ 0 0 0 0 0 0 0 0⎟
⎟
Eq. (8) leads to the following equation: ⎜
⎝ 0 0 0 0 0 0 0 0⎠
⎟

(EI + ε0i + ε i )δi + t0iℓ G(ℓ, j ; E) = Iδij . 0 0 0 0 0 0 0 0

(9)
ℓ
in which ǫk can be obtained,
Since in Eq. (9), the random Green function matrix       
kx a ky a ky a
G(i, j ; E), could not be calculated exactly, it should be ex- ǫk = t 2 cos exp −i √ + exp i √ . (16)
2 2 3 3
panded in terms of the pure system’s Green function matrix,
G0 (i, j ; E), and the random potential [32], Here ǫk is radius dependent due to kx = 2πr r
L = R . Using Eq.
 (11), we can obtain the DOS of the pure system (Fig. 2),
G(i, j ; E) = G0 (i, j ; E) + G0 (i, ℓ; E)Vℓℓ′ G ℓ′ , j ; E ,
 

ℓℓ′ 1
D 0 (E) = − Im G0B1 B1 (i, i; E) + G0N1 N1 (i, i; E) . (17)
 
(10) 2π
286 H. Mousavi et al.

We investigate the DOS of (9,0) BNNT, when gas molecules

are adsorbed on the system. In Eq. (10), the random poten-
tial matrix, Vℓℓ′ , is defined by Vℓℓ′ = εℓ δℓℓ′ + δtℓℓ′ , where
δtℓℓ′ = tℓℓ′ − t0ℓℓ′ is hopping integral deviation matrix with
respect to the pure system [34]. In case of adsorption of the
XY2 gas molecules by the B1 sub-site in the Bravais lattice
unit cell, if the hopping terms to the nearest neighbors in the
random potential matrix are allowed, then the matrix can be
represented by
0 δ1B δ2B δ2B 0 0 0 0
⎛ ⎞
⎜ B
⎜ δ1 ε1B δ3B δ3B 0 0 0 0 ⎟
⎟
⎜ ⎟
⎜ δ B δ B εB δ B 0 0 0 0 ⎟
⎜ 2 3 2 4 ⎟
⎜ B B B B ⎟
Vℓℓ′ = ⎜ δ2 δ3 δ4 ε2 0 0 0 0 ⎟
⎜
⎟, (18)
⎜ 0 0 0 0 0 0 0 0 ⎟
⎜ ⎟
⎜ 0 0 0 0 0 0 0 0⎟
⎜ ⎟
⎝ 0 0 0 0 0 0 0 0⎠
0 0 0 0 0 0 0 0 Fig. 3 A schematic presentation of the nonzero elements of hopping
integral deviation matrix (Eqs. (18)–(20))
and if the molecules are adsorbed by N1 sub-site, Vℓℓ′ can
be written as
⎛ ⎞ where the self-energy, Σ(ℓ, ℓ′ ; E), is defined by
0 0 0 0 0 0 0 0    
Σ ℓ, ℓ′ ; E Ḡ ℓ′ , j ; E = Vℓℓ′ G ℓ′ , j ; E .
   
⎜0 0 0 0 0 0 0 0 ⎟ (22)
⎜ ⎟
⎜0 0 0 0 0 0 0 0 ⎟ ℓ′ ℓ′
⎜ ⎟
⎜0 0 0 0 0 0 0 0 ⎟ Here, · · · denotes configurational average. The Fourier
⎜ ⎟
Vℓℓ′ = ⎜ N δ2N δ2N ⎟ (19)
⎜ 0 0 0 0 0 δ1 ⎟, transformation of Eq. (21) is as follows:
N ε1N δ3N N
⎜ ⎟
⎜0 0 0 0 δ δ3 ⎟ 1  ik·rij  0
1 −1 −1
⎜ ⎟ Ḡ(i, j ; E) = e G (k; E) − Σ(k; E) ,
⎝ 0 0 0 0 δ2N δ3N ε2N δ4N ⎠ N
⎜ ⎟
k
0 0 0 0 δ2N δ3N δ4N ε2N (23)
and if the molecules are adsorbed by both B1 and N1 sub- where Σ(k; E) is the Fourier transformation of the self-
sites, the random potential matrix can be written by energy, Σ(ℓ, ℓ′ ; E), and G0 (k; E) can be written by
⎛
0 δ1B δ2B δ2B 0 0 0 0
⎞ ⎞−1
E + 0 0 0 ǫk 0 0 0
⎛
⎜ B
⎜ δ1 ε1B δ3B δ3B 0 0 0 0 ⎟ ⎜ 0 E 0 0 0 0 0 0⎟
⎟
⎜ ⎟
⎜
⎜ δ B δ B εB δ B 0
⎟ ⎜ 0 0 E 0 0 0 0 0⎟
⎜ 2 3 2 4 0 0 0 ⎟ ⎜ ⎟
⎜ B
⎟
0
⎜ 0 0 0 E 0 0 0 0⎟
⎜ δ2 δ3B δ4B ε2B 0 G (k; E) = ⎜ ∗ ⎟ ,
⎟
0 0 0 ⎟ ⎜
Vℓℓ′ = ⎜ ⎟ , (20) ⎜ ǫk 0 0 0 E − 0 0 0 ⎟
⎟
⎜ 0
⎜ 0 0 0 0 δ1N δ2N δ2N ⎟ ⎟ ⎜ 0
⎜ 0 0 0 0 E 0 0⎟ ⎟
N εN δ N δ N ⎟
⎜ ⎟ ⎝ 0
⎜ 0 0 0 0 δ 1 1 3 3 ⎟
0 0 0 0 0 E 0⎠
⎜
0 δ2N δ3N ε2N δ4N ⎠ 0 0 0 0 0 0 0 E
⎝ 0 0 0
⎜ ⎟
(24)
0 0 0 0 δ2N δ3N δ4N ε2N
where E± ≡ E ± ε0 . In general there is no analytical solu-
where δsα ’s (s = 1, 2, 3, 4) are schematically indicated in tion for such random systems; hence they should be solved
Fig. 3. Also, ε1B (ε1N ) differs from on-site energies of host approximately. We use the CPA to obtain a route for the dis-
B (N ) atom and adsorbed gas X atom and ε2B (ε2N ) differs ordered systems.
from on-site energies of host B (N ) atom and Y atoms.
The Dyson equation for the average Green function cor-
responding to Eq. (10) can be written as [35] 3 Coherent potential approximation

Ḡ(i, j ; E) = G0 (i, j ; E) + G0 (i, ℓ; E)
Since the gas molecules are adsorbed randomly by the
ℓℓ′
BNNT’s atoms, the Green function in the equation of mo-
× Σ ℓ, ℓ′ ; E Ḡ ℓ′ , j ; E ,
   
(21) tion is random and the local behavior could be different from
Carbon dioxide detection by boron nitride nanotubes 287

total system behavior. Hence we should calculate configura-

tional average properties. We treat this in the CPA method
to take the average over all possible adsorbed molecule con-
figurations. In the CPA, inter-site correlations are neglected
and each lattice site is replaced by an effective site except
one, which is called the impurity (molecule adsorbed) site
and is denoted by i. Then the self-energy is local and takes
the same value for all sites, Σ(i, j ; E) = Σ(E)δij , so Eqs.
(22) and (23) at impurity site reduce to the following:
Σ(E) = Vii Gimp (i, i; E) Ḡ−1 (i, i; E),

(25)
1   0 −1 −1
Ḡ(i, i; E) = G (k; E) − Σ(E) . (26)
N
k
We point that in Eq. (26), the self-energy is independent
on k. Equation (26) in matrix form is as follows:
⎛ BB
ξ+ 1 1 0 0 0
⎜ 0
⎜ ξ B2 B2 0 0
⎜ 0 0 ξ B3 B3 0
⎜
1 ⎜ ⎜ 0 0 0 ξ B4 B4
Ḡ(i, i; E) = ⎜ ∗
N ⎜ ǫk 0 0 0
k ⎜
⎜ 0 0 0 0
⎜
⎝ 0 0 0 0
0 0 0 0
⎞−1
ǫk 0 0 0
0 0 0 0 ⎟ ⎟ Fig. 4 The DOS of (9,0) BNNT in the pure case and when CO2 gas
0 0 0 0 ⎟ molecules are adsorbed by B atoms. Concentrations of gas molecules
⎟
are chosen to be c = 0.0 and c = 0.040 in panel (a) and c = 0.005,
0 0 0 0 ⎟
⎟ ,
⎟ c = 0.010, c = 0.020 and c = 0.040 in panel (b). In panel (a), densities
ξ−N1 N1 0 0 0 ⎟ of states of pure and random system are compared in full range of
ξ N2 N2
⎟
0 0 0 ⎟ energy. In panel (b), D̄(E ) is plotted in gap energy range. For a value
0 0 ξ N3 N3 0 ⎠
⎟ of gas concentration, there is a peak in the conduction band because of
adsorption of XY2 by B atoms. The height of the peak increases when
0 0 0 ξ N4 N4 concentration of gas increases
(27)
where ξ±αα ≡ E ± ε0 − Σ αα (E) and ξ αα ≡ E − Σ αα (E). (1 − c)2 , P2 = (1 − c)c, P3 = c(1 − c) and P4 = c2 ,
Using Eqs. (10) and (21), the impurity Green function, respectively. Equations (24)–(29) should be solved self-
Gimp (i, i; E), relates to the average Green function, consistently to provide the average Green function, Ḡ(i, i; E),
Ḡ(i, i; E), by in the CPA formalism. So, we can obtain the DOS of disor-
Gimp (i, i; E) = Ḡ(i, i; E) + Ḡ(i, i; E) dered system by
× Vii − Σ(E) Gimp (i, i; E). 1
 
(28)
D̄(E) = − Im ḠB1 B1 (i, i; E) + ḠN1 N1 (i, i; E) .
 
(30)
The new average Green function, Ḡnew (i, i; E), is obtained 2π
by taking average over all possible adsorbed molecule site
configurations,
4 Numerical results and discussion
Ḡnew (i, i; E) = Gimp (i, i; E) .

(29)
To calculate Gimp (i, i; E), we point that since site i in- As we noted above, the gas molecules are adsorbed ran-
cludes two non equivalent sub-sites B1 and N1 , then four domly by BNNT’s atoms, so the Green function should be
possible configurations at this site are B1 − N1 (both sub- calculated using the configurational average method. By cal-
sites B1 and N1 of site i are pure), B1 − XY2 (sub-site B1 is culation of the average Green function in the CPA formal-
pure while XY2 is adsorbed on sub-site N1 ), XY2 − N1 (XY2 ism based on the random tight-binding model, the effect of
is adsorbed on sub-site B1 while sub-site N1 is pure) and finite CO2 gas molecule adsorption on the DOS of (9,0)
XY2 − XY2 (XY2 is adsorbed on both sub-sites B1 and N1 BNNT is studied. First, we set the B and N on-site ener-
of site i). The probability of these configurations are P1 = gies as, ε0 ≃ 0.8t [36–38] where t ≃ 2.9 eV [36, 37]. Sec-
288
Fig. 5 The DOS of (9,0) BNNT in the pure case and when molecules
are adsorbed by N atoms. Concentrations of gas molecules are chosen
to be c = 0.0 and c = 0.040 in panel (a) and c = 0.005, c = 0.010,
c = 0.020 and c = 0.040 in panel (b). In panel (a), DOS of pure and
random system are compared in full range of energy. In panel (b), D̄(E )
is plotted in gap energy range. For a value of gas concentration, there
is a peak in the valence band due to adsorption of CO2 by N atoms.
The height of the peak increases when concentration of gas increases
ondly, we point out that if gas molecules are randomly ad-
sorbed by B atoms, we set on-site energies and hopping in-
tegral deviations as ε1B = +0.8t, ε2B = +0.5t, δ1B = +0.5t,
δ2B = +0.3t, δ3B = −0.5t and δ4B = −0.3t where XY2 leads
system to charge donors. If gas molecules are adsorbed by
N atoms, we can set the on-site energies and hopping in-
tegral deviations, in the random potential (Eqs. (18)–(20)),
as ε1N = −0.8t, ε2N = −0.5t, δ1N = −0.5t, δ2N = −0.3t,
δ3N = +0.5t and δ4N = +0.3t so that XY2 leads the system
to become a charge acceptor. Then using these parameters
we investigate the effect of finite gas molecule adsorption
on the system. As the DOS is sensitive to the adsorption
of these gases, for small concentrations of gas adsorption
c = 0.005, c = 0.010, c = 0.020 and c = 0.040, we found
that the effect of gas adsorption causes a finite DOS at zero
energy in contrast to the pure case, i.e., c = 0.0 where the
DOS vanishes. Now, we investigate three cases. First we as-
sume that the gas molecules are adsorbed by just B atoms.
Figure 4 shows that there is a peak in conduction band for
a value of gas concentration. So, due to adsorption of CO2
H. Mousavi et al.
Fig. 6 The DOS of (9,0) BNNT in the pure case and when molecules
are adsorbed by both B and N atoms. Concentrations of gas molecules
are chosen to be c = 0.0 and c = 0.040 in panel (a) and c = 0.005,
c = 0.010, c = 0.020 and c = 0.040 in panel (b). In panel (a), DOS of
pure and random system are compared in full range of energy. In panel
(b), D̄(E ) is plotted in gap energy range. There are two peaks in the
conduction and valence bands due to adsorption of XY2 by B and N
atoms, respectively. The height of the peak increases when concentra-
tion of CO2 increases
molecules, a donor (n) type semiconductor is obtained. The
height of the peak in the band gap increases with increase
in c because of the increase in charge carrier concentration
induced by adsorbed gas molecules. Second, we consider
another case where the gas molecules are adsorbed by N
atoms. In Fig. 5 we show adsorption of small concentration
of CO2 causes a finite DOS in valence band and an accep-
tor (p) type semiconductor is resulted. Finally, in Fig. 6 we
show a case of gas adsorption where molecules of gas are
randomly adsorbed by both B and N atoms. In this general
case, we find that there are two peaks in the band gap for
a value of c. Hence the band gap of system reduces due to
adsorption of CO2 molecules.
5 Summary and conclusion
We have investigated the effect of adsorption of CO2 gas
molecules on the DOS of (9,0) BNNT. We found that, for
Carbon dioxide detection by boron nitride nanotubes
three different cases of adsorption, where CO2 molecules
are separately adsorbed by B, N and both B and N atoms,
DOS of the system is sensitive to the adsorption of this gas.
An n-type (p-type) semiconductor is resulted because of ad-
sorption of gas molecules by B (N ) atoms. A reduction in
the band gap is calculated when molecules are adsorbed by
both B and N atoms. These are due to an increase in charge
carrier concentration induced by adsorbed gas molecules.
So, it is shown that BNNT has the capability to detect CO2
gas. Therefore, it can be concluded that the study of the gas
sensing characteristics carried out in this work have shown
BNNTs to have the potential to be an excellent CO2 sensor
material.
Acknowledgement One of us (Jamshid MK) would like to thank
Pranab Jyoti Bhuyan for his helpful comments.
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