Gate eld induced electronic current modulation in a single wall boron nitride

nanotube: Molecular scale eld effect transistor

Ranjit Pati
a,
*
, Puspamitra Panigrahi
a
, Partha Pratim Pal
a
, Brahim Akdim
b
, Ruth Pachter
b
a
Department of Physics, Michigan Technological University, Houghton, MI 49931, USA
b
Air Force Research Laboratory, WPAFB, OH 45433, USA
a r t i c l e i n f o
Article history:
Received 14 September 2009
In nal form 9 October 2009
Available online 13 October 2009
a b s t r a c t
We report a rst-principles quantum transport study in a single wall boron nitride nanotube sandwiched
between a pair of gold electrodes. The non-equilibrium Greens function approach, in which the electric
eld effect is explicitly included within a many body framework, is used to calculate the channel current,
I
sd
, in the presence of a transverse gate eld, E
g
. The E
g
is found to have a profound effect on the electronic
current between the source and drain revealing transistor behavior. The signicant modulation in elec-
tronic current (ONOFF current ratio of 18 at V
sd
of 3 V) is attributed to the giant Stark shift caused by
the gate eld.
2009 Elsevier B.V. All rights reserved.
1. Introduction
In the past few decades, electronic computers have grown more
powerful as the size of their key component, the metal-oxide semi-
conductor eld effect transistor (MOSFET) has decreased. However,
the limitations imposed by quantum mechanics and the exponen-
tially growing fabrication costs are expected to prevent further
miniaturization of the MOSFET in the near future. Researchers
are exploring new types of materials for logic devices [1] to sustain
the current growth in computing. Among all, the tunable electron
transport properties [2,3] of one-dimensional, quantum-
controlled, nanostructured materials such as carbon [4] and boron
nitride [5] nanotubes have made them ideal candidates for FET
channels in a new generation molecular scale transistors [69].
A boron nitride nanotube (BNNT) [5], which can be thought of
as a two-dimensional hexagonal boron nitride sheet rolled up into
a one-dimensional cylinder, is the inorganic akin of an organic car-
bon nanotube (CNT) [4]. Prior to the successful experimental syn-
thesis of BNNTs [10], theoretical prediction of their existence was
made in 1994 [11,12]. Since then, it has been the subject of intense
research, both theoretical and experimental; see Ref. [5] for a com-
prehensive review. The upsurge in interest towards this material
can be attributed to the unquestionable fact that the energy band
gap (45 eV) in the BNNT is independent of its chirality unlike
that of CNT, where the electronic properties sensitively depend
upon the tubes chirality and diameter [4]. Since identifying the
chirality of this tubular structure poses a formidable challenge,
the chiral independent electronic property of BNNT offers a unique
advantage for its practical applications in nanoscale electronics. In
addition, it has been shown that the energy band gap of BNNT can
be tuned by applying an electric eld perpendicular to the tubes
axis [13,14]. For example, using a transverse electric eld of
0.1 V/, the band gap in the (22, 22) BNNT is found to be reduced
from 4.5 eV to 2.25 eV. Applying a transverse eld of 0.19 V/,
the band gap is found to completely vanish [13,14]. These pioneer-
ing works rekindled the hope of using BNNT in molecular electron-
ics. In fact, experimental measurement exhibiting gate eld
induced Schottky barrier modulation resulting in a eld effect tran-
sistor behavior has been reported in single wall BNNT-metal junc-
tion by Radosavljevic et al. [15]. However, they observed a weaker
response to external gate eld in contrast to the giant response to
the transverse electric eld observed by Ishigami et al. [14]. The
origin of the weaker response to the gate eld reported for
BNNT-metal junction [15] is still not clear. To date, the limited
attention towards the electron transport measurements in BNNT
junction is essentially due to the large energy band gap observed
in BNNT, which suggests BNNTs are bad conductors at a lower bias.
However, the observed strong response to the transverse electric
eld would be advantageous in the case of BNNT for efcient eld
effect transistor operation with a large ONOFF ratio. Thus far, no
rst-principles quantum transport calculations for single wall
BNNT have been reported to understand the gate eld modulated
electrical current in device geometry.
In this Letter, we have performed a quantum transport calcula-
tion within a self-consistent, many-body framework to investigate
the gate eld modulated current (I
sd
)voltage (V
sd
) characteristic in
a BNNT-metal junction. The gate eld (E
g
) is found to have a pro-
found effect on the channel current between the source and drain.
A signicant current modulation (ONOFF ratio of 17.7) is
0009-2614/$ - see front matter 2009 Elsevier B.V. All rights reserved.
doi:10.1016/j.cplett.2009.10.027
* Corresponding author.
E-mail address: patir@mtu.edu (R. Pati).
Chemical Physics Letters 482 (2009) 312315
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j our nal homepage: www. el sevi er . com/ l ocat e/ cpl et t
observed at V
sd
3:0 V for E
g
0:10 V=. Our calculation further
reveals that the Stark effect, which is causing a giant 1.45 eV shift
in the transmission peak position into the chemical potential win-
dow, is responsible for the large ONOFF ratio. This reafrms the
bias dependent scanning tunneling microscopy measurement
[14] that revealed Giant Stark effect in BNNT.
The rest of the Letter is organized as follows. In Section 2, a brief
description of the theoretical approach is given. Results and discus-
sions are reported in Section 3 followed by a brief summary in
Section 4.
2. Theoretical approach
For our quantum transport calculation, we have considered a
device geometry in which a nite single wall BNNT is sandwiched
between two gold electrodes (Fig. 1). It should be noted that gold
electrodes have been used in the experiment by Cumings and
Zettl [16] for measuring the IV characteristic of BNNT. For
practical purposes, we have used a (6, 0) BNNT of length
12.29 . Besides, a smaller diameter tube as considered here is
expected to enhance the ability of the gate eld to control the
channel current a prerequisite for transistor operation. In analogy
with that of CNT, (6, 0) refers to the chiral indices n and m respec-
tively. Prior to quantum transport calculations, we have optimized
the (6, 0) BNNT structure using periodic gradient corrected
(PW91) density functional theory [17]. The wave functions are
expanded in plane wave basis with an energy cutoff of 400 eV.
We have used a 1 1 11 k-point mesh within the Monkhorst
Pack scheme to sample the Brillouin zone. The minimum force
criterion of 0.01 eV/ is used for each individual atom during
structural relaxation. The energy convergence threshold is taken
as 10
6
eV. The valencecore interaction is described by projec-
tor-augmented wave approach. The VASP code [18] is used for
optimizing the BNNT. The lattice parameter for the (6, 0) BNNT
is found to be 4.33 , obtained by minimizing the total energy
with respect to the variation in z-translation along the tube axis.
The other two sides of the unit cell are kept xed at 20 to avoid
spurious interactions between the NT and its images along the x
and y directions.
Subsequently, the optimized (6, 0) BNNT structure is sand-
wiched between a pair of gold electrodes, and a real space
approach in which the many electron wave function is expanded
in terms of Gaussian atomic orbitals is adopted [19]. This allows
us to partition the open BNNT-gold device structure into two parts.
The rst part is the true active device region that includes the
optimized (6, 0) BNNT between two gold pads of 10 atoms each ta-
ken from the Au(111) surface. The perpendicular interface dis-
tance between the outer BNNT ring surface from the gold surface
on either side of the BNNT is 1.9 ; this is obtained by minimizing
the total energy with respect to the interface distance. Since the
BNNT possesses superior thermal and chemical stability, we have
not reoptimized the BNNT structure after placing them between
the gold electrodes. As an exact exchange with dynamical correla-
tion plays an important role in determining the accurate energy
spectra and consequently the currentvoltage characteristics, we
have used a a posteriori Beckes three parameter hybrid density
functional theory (B3LYP) [19] for the calculation of the non-equi-
librium electronic structure. The inclusion of HartreeFock
exchange in the B3LYP approach eliminates the incorrect self-
interaction; the LeeYangParr (LYP) correlation functional in-
cludes both the local and non-local term. This approach has been
proven to give correct band gaps for semiconductors. For the gold
atoms in the lead, we have used the Los Alamos double zeta effec-
tive core potential basis set, which includes the scalar relativistic
effect [19]. The boron and nitrogen atoms are represented by all
electron 6-311g
**
basis set [19]. The non-equilibrium Hamiltonian,
He
t
; e
g
, of the true device region is calculated as [20],
He
t
; e
g
H0
~
e
t

X
i
~ri
~
e
g

X
i
~ri; 1
where H0 is the equilibrium many body Hamiltonian;
~
e
t
is the
applied dipole electric eld along the tube axis;
~
e
g
is the applied
electric gate eld perpendicular to the tube axis, and ~ri is
the coordinate of the electron i. This many body approach allows
us to explicitly obtain the true non-equilibrium energy spectra
including the Stark shift. It should be noted that the convergence
thresholds for energy, maximum and root mean square electron
density are set at 10
6
a.u., 10
6
a.u. and 10
8
a.u. respectively to
ensure tight convergence during self-consistent calculation.
Subsequently, we constructed the non-equilibrium Greens func-
tion, G, as:
Ge
t
; e
g
E I H
NT
e
t
; e
g
R
l
e
t
; e
g
R
r
e
t
; e
g

1
; 2
where H
NT
e
t
; e
g
is the orthogonalized non-equilibrium Kohn
Sham (KS) Hamiltonian matrix for the BNNT part of the active de-
vice region obtained by suitable partitioning of He
t
; e
g
; E is the
injection energy of the tunneling electron; and I is the identity ma-
trix. R
l;r
e
t
; e
g
are the self-energy functions [21,22] calculated from
the eld dependent coupling matrices and the Greens function of
the gold lead as done in our previous work [22]. This approach al-
lows us to explicitly handle the non-equilibrium nature of the true
contact at the electronic level. The current in the BNNT-gold junc-
tion is calculated as [21,22]:
I
2e
h
Z
l
2
l
1
TE; V f E; l
2
f E; l
1

dE; 3
where the chemical potential l
1
E
f
g eV, l
2
E
f
1 g
eV; E
f
is the equilibrium Fermi energy (4.3 eV). f is the Fermi
distribution function. The asymmetry term g is introduced to take
into account the asymmetry of the junction on either side of
the BNNT; on one side of the junction, we have a B ring, and on
the other side we have a N ring. The value of g (=0.715) is calculated
as: g
q
l
q
l
q
r
; q
l
and q
r
are the average Mulliken charges of the gold
atoms on the left and right side of the junction respectively,
obtained from the self-consistent electronic structure calculation.
TE; V is the bias dependent transmission function [22] obtained
from non-equilibrium Ge
t
; e
g
and R
l;r
e
t
; e
g
. The integration grid,
dE, for calculating the current is taken as 0.005 eV and is tested
for robustness. Fig. 1. A prototype of a BNNT eld effect transistor.
R. Pati et al. / Chemical Physics Letters 482 (2009) 312315 313
3. Results and discussions
Using the above procedure, we have calculated the channel cur-
rent, I
sd
, as a function of the applied bias, V
sd
, in the presence and
absence of gate eld e
g
. It should be noted that we have applied di-
pole electric eld (e) in the increment of 0.0002 a.u. along the tube
axis connecting the two electrode. From the length (L) of the BNNT
(12.29 ) between the gold electrode, we converted the electric
eld into potential difference (V
sd
) using e V
sd
=L, which gives
the corresponding increment in bias to 0.125 V. This approach al-
lows us to include the electric eld effect for each applied bias,
V
sd
, explicitly in our calculation within the many-body framework.
The results are summarized in Fig. 1. First, in the absence of gate
eld, a relatively small current for the low applied bias conrms
the poor conductance property of the BNNT. However as V
sd
in-
creases, the channel current increases steadily. This increase in
current can be understood from the fact that at zero applied bias
the highest occupied (H0) and the lowest unoccupied (L0) molecu-
lar orbitals are symmetrically distributed along the BNNT. At nite
bias, due to presence of the dipole electric eld e
t
, which breaks the
symmetry of the wavefunction [22,23], the unoccupied orbitals
start to localize on one side of the BNNT thus resulting in a lower-
ing of their energies. This leads to a reduction in energy gap and
hence current.
In the presence of a nite E
g
, a profound effect on channel cur-
rent is noted. A strong non-linear feature is observed for the chan-
nel current at 0.1 V/ of E
g
. First, at small V
sd
, the channel current
starts to increase slowly, and then a sudden increase in channel cur-
rent is observed between 1 V and 2.25 V for V
sd
. After 2.25 V again a
steady increase in the channel current is obtained. This signicantly
higher current state after 2.25 V when compared to the lower
current in the absence of the gate eld can be referred to as the
ON state of a switch. The conductance state in the absence of gate
eld can be referred to as the OFF state of a switch. The ONOFF
current ratio (gate eld induced modulation) at V
sd
of 3 V is found
to be 18 revealing eld effect transistor property (see Fig. 2). This
result is consistent with a recently reported result [24].
To understand this intriguing gate eld induced feature in the
channel current, we have calculated the bias dependent transmis-
sion function as a function of injection energy in the presence and
absence of E
g
. The results are summarized in Fig. 3. The chemical
potential window is denoted by the dotted lines. The asymmetry
in the chemical potential around the Fermi energy arises from
the asymmetric junction (B-ring on one side and N-ring on the
other side of the wire) considered in our study. Comparing the
transmission within the chemical potential window for E
g
0
and 0.1 V/, we found an appearance of the transmission peak at
0.5 eV for E
g
0:1 V=. This explains the much higher current
observed in the presence of the gate eld. A closer examination
of both transmission curves in Fig. 3 reveals a giant shift of
1.45 eV towards the Fermi energy in the transmission peak posi-
tion within the chemical potential window. To identify the origin
of such a signicant shift in the transmission peak position, we
have calculated the eigenvalue spectrum of H
NT
e
t
; e
g
by diagonal-
izing H
NT
. The results are presented by the solid (straight) line in
Fig. 3. By careful analysis, we found a signicant shift in energy lev-
els in the presence of the gate eld. The energies of the ve unoc-
cupied states (L0, L1, L2, L3, and L4) in the Fig. 3 are lowered to
produce the occupied HG4, HG3, HG2, HG1, and HG0 levels. The
unoccupied states LG0, LG1, LG2, LG3, LG4, LG5 and LG6 are pro-
duced by lowering the L5, L6, L7, L8, L9, L10, and L11 energy levels.
It should be noted that the L9 energy level, which is almost degen-
erate with L10 and L11, shifted together with L8 towards the Fermi
energy (zero in the energy scale of the Fig. 3) to produce the LG3
and LG4 states. These two states contribute to the transmission
peak at 0.5 eV for E
g
0:1 V=. The transmission peak position
further suggests that the unoccupied states contribute signicantly
to the channel current thus conrming the p-type character of the
BNNT [15]. Inspection of the transmission curve and eigen value
spectrum in Fig. 3 further ascertains that the physics, including
the large ONOFF ratio discovered here, is not expected to change
even if we consider a symmetric junction (B or N-ring on both
ends).
4. Summary
In summary, we have performed rst-principles quantum
transport calculations in a single wall BNNT junction to explore
the response of the gate eld on channel current for transistor
operation. The electric eld effect is explicitly included in our cal-
culation within a many body framework. The non-equilibrium
Greens function approach is used to calculate electron transport
properties of the BNNT in device geometry. The gate eld is found
Fig. 2. Calculated channel current (I
sd
) as a function of applied bias (V
sd
) in the
presence and absence of gate eld (Eg ).
Fig. 3. Bias dependent transmission as a function of injection energy E in the
presence and absence of gate eld Eg . Fermi energy is set to zero in the energy scale;
dotted lines in each panel represents the chemical potential window. Dotted (curve)
line elucidate a giant 1:45 eV shift in the transmission peak position. The solid
lines denoted by H0, H1, H2, . . . are the occupied energy levels; L0, L1, L2, . . . are the
unoccupied energy levels. The solid lines denoted by HG0, HG1, HG2, . . . are
occupied energy levels in the presence of gate eld; LG0, LG1, LG2, LG3, . . . are the
unoccupied energy levels in the presence of gate eld.
314 R. Pati et al. / Chemical Physics Letters 482 (2009) 312315
to have a profound effect on the electronic channel current be-
tween the source and drain. The large ONOFF ratio of 17.7 at
3.0 V of V
sd
is observed for a relatively small gate eld of 0.10 V/
. Analysis of the transmission function reveals a giant shift in
the transmission peak position resulting in a large ONOFF ratio.
The realization of the eld effect transistor behavior in a smaller
diameter BNNT with a large ONOFF ratio as observed here would
be an important step towards their potential application in molec-
ular electronics.
Acknowledgement
This work is supported by NSF through Grant No. ECCS-
0643420.
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