IOP PUBLISHING JOURNAL OF PHYSICS D: APPLIED PHYSICS

J. Phys. D: Appl. Phys. 42 (2009) 105109 (11pp) doi:10.1088/0022-3727/42/10/105109
Ballistic calculation of nonequilibrium
Green’s function in nanoscale devices
using finite element method
O Kurniawan, P Bai and E Li
Computational Electronics and Photonics Group, Institute of High Performance Computing,
Singapore 138632, Singapore
E-mail: kurniawano@ihpc.a-star.edu.sg
Received 6 March 2009, in final form 8 April 2009
Published 29 April 2009
Online at stacks.iop.org/JPhysD/42/105109
Abstract
A ballistic calculation of a full quantum mechanical system is presented to study 2D nanoscale
devices. The simulation uses the nonequilibrium Green’s function (NEGF) approach to
calculate the transport properties of the devices. While most available software uses the finite
difference discretization technique, our work opts to formulate the NEGF calculation using the
finite element method (FEM). In calculating a ballistic device, the FEM gives some
advantages. In the FEM, the floating boundary condition for ballistic devices is satisfied
naturally. This paper gives a detailed finite element formulation of the NEGF calculation
applied to a double-gate MOSFET device with a channel length of 10 nm and a body thickness
of 3 nm. The potential, electron density, Fermi functions integrated over the transverse energy,
local density of states and the transmission coefficient of the device have been studied. We
found that the transmission coefficient is significantly affected by the top of the barrier
between the source and the channel, which in turn depends on the gate control. This supports
the claim that ballistic devices can be modelled by the transport properties at the top of the
barrier. Hence, the full quantum mechanical calculation presented here confirms the theory of
ballistic transport in nanoscale devices.
(Some figures in this article are in colour only in the electronic version)
1. Introduction
New theoretical tools are always needed with the advances
in technological progress. The progress of device scaling for
transistors has reached the nanometre scale. Intel has begun
the production of 45 nm transistors, and in 2009 will start
producing chips with 32 nm process technology [1]. As the
effort to scale the transistor continues, many predicted that
the transistor could operate in the ballistic regime [2–4]. In
this nanometre scale and ballistic regime, quantumphenomena
occurs. It is interesting, therefore, to study the device
behaviour from the perspective of quantum mechanics.
A full quantum mechanical simulation of device transport
is commonly done using the nonequilibrium Green’s function
(NEGF) calculation [5–7]. The formulation of NEGF which
we followed was proposed by Keldysh, Kadanoff and Baym
[8, 9]. The main calculation of this NEGF method is to
compute Green’s function matrices. Once Green’s function
matrices are computed, the electron density and the current
at the terminal can be obtained immediately. Moreover, it
is possible to include phase breaking phenomena such as
phonon scattering or photon–electron interaction through the
self-energymatrices withinthis NEGFframework. This makes
NEGF an important tool to investigate the thermal and optical
properties of nanoscale devices.
The NEGF formalism can be applied to finite structures
following Caroli et al [10–13]. The domain is divided into the
left contact, the right contact and the channel. It was shown
that the current can be expressed in terms of the distribution
functions in the contacts and the local properties of the channel
such as the occupation and the density of states. For ballistic
transport, the current can be written in the usual Landauer
formula. Hence, the ballistic transport of nanoscale devices
can be modelled using the NEGF framework.
0022-3727/09/105109+11$30.00 1 © 2009 IOP Publishing Ltd Printed in the UK
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
One way to scale the transistor to nanometre size is to use a
double-gate MOSFET. Some works have beendone tosimulate
the double-gate MOSFET within the NEGF framework. Ren
et al studied the scaling of double-gate MOSFET with gate
length 10 nm [14]. The simulation results were used to
identify issues that were needed to be addressed in order to
fabricate nanoscale transistors. Svizhenko et al also simulated
the device under scattering and compared their results with
Medici, a 2D device simulator [15]. Their results show
that the quantum calculation differs significantly from the
semi-classical calculation implemented in Medici. They
developed a recursive algorithm to optimize the simulations.
The reason for this optimization is that their approach uses
real-space discretization which requires huge matrix size and
computational time.
To reduce the size of the matrix and the computational
time, Ren et al used subband or mode space technique in their
software which is named NanoMOS [16]. The same model
as NanoMOS has been used in some literature to analyse
the double-gate MOSFET transistors [17]. For example,
Venugopal et al studied the geometry of the channel access
in double-gate MOSFET transistors [18]. In this technique,
the Schr¨ odinger equation is solved in the plane perpendicular
to the transport direction, then the subband energies and
eigenfunctions are calculated. The wave function is expanded
in the subbands and the resulting transport equation is simply
a one-dimensional equation. NanoMOS further simplified the
calculation by using the uncoupled mode space technique.
This means that the different modes along the transport
direction are not coupled. Luisier et al studied the effect of
the coupling between the modes and concluded that the effect
of correlation between the modes is negligible if the channel
is uniform [19].
Instead of using a simple parabolic band structure as the
one in NanoMOS, Xia et al used a full complex band structure
[20]. The empirical tight-binding Hamiltonian was used in the
calculation and the result was compared with the one using
effective mass approximation. The results, however, show
that the effective mass approximation is sufficient for 10 nm
Si MOSFET channel length simulation. The effect of band
structure is prominent when the channel length is scaled further
to about 5 nm or when the transistor is in the OFF state. Since
in this work we are dealing with a 10 nmdouble-gate MOSFET
in the ON state, we use the effective mass approximation in
our calculation.
Most of the previous works, such as NanoMOS, use the
finite difference method in their calculations. This current
work, on the other hand, uses the finite element method (FEM)
to discretize the domain. The advantage of FEM is that it
can be extended to more exotic device geometries and to
higher dimensions without reformulating the equations. It
is also possible to control the accuracy of approximation by
refining the mesh. Besides that, nonuniform mesh spacing
can be used without additional difficulties. A closer look
also reveals that the self-energy matrix of the semi-infinite
lead in the finite element formulation differs from that in
the finite difference formulation (cf equation (9) in [18] and
equation (44) in this paper). Moreover, FEM formulation
Figure 1. The schematics of a double-gate MOSFET device.
satisfies Neumann boundary condition automatically and
implicitly. This boundary condition must be applied at the
source and drain contacts of ballistic devices [4, 21]. This
boundary condition at the source and drain is usually called the
floating boundary condition, which is implemented by taking
the gradient of the potential normal to the contacts to be zero.
ˆ x ·

∇V = 0, (1)
where V is the electrostatic potential. This floating boundary
condition is required in ballistic devices to ensure the charge
neutrality in the source and the drain region.
The authors feel that there is a lack of available finite
element formulation for the NEGF. Havu et al gave a
formulation for finite element NEGF [22]. The formulation,
however, is given for real space basis. In this paper, we
present the finite element formulation of the NEGF calculation
in mode space basis. By using mode space basis the 2D
transport equation is simplified into 1D and the size of the
matrix reduces significantly. Moreover, we use a first-order
perturbation theory to speed up the calculation of the potential.
This technique has been shown to be sufficiently accurate
for uniform potential in the channel. Detailed calculation
procedures and mathematical expressions are provided so that
the calculation can be performed on a personal computer.
The implemented formulation includes the nonlinear Poisson
equation, discretized Schr¨ odinger equation and the transport
equation of the NEGF.
The developed method has been used to study the self-
consistent potential, the electron density, the Fermi function
integrated over the transverse energy at the source and the
drain, the local density of states (LDOS), and the transmission
coefficient of a ballistic double-gate MOSFET device. We
found that the transmission coefficient is affected by the top of
the barrier between the source and the channel. This maximum
barrier height depends on the gate control of the device. This
result supports the statement in [4] which claims that the top of
the barrier is significant in determining the transport of ballistic
devices. Hence the full quantum mechanical calculation of
ballistic devices presented here has been utilized to support
the theory of ballistic transport. Furthermore, the numerical
calculation described in this work can also be used for other
ballistic nanoscale devices.
2. Double-gate MOSFET simulation structure
The structure that we simulate is shown in figure 1. The silicon
body thickness is 3 nm while the oxide thickness on the top
2
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
Figure 2. Self-consistent calculation of the Poisson equation and
the transport equation.
and at the bottom is 1 nm. The source and drain length is
5 nm and the gate length is 10 nm. The device domain is
discretized using the FEM. Gmsh was used to generate the
2D mesh of the device [23]. The Dirichlet boundary nodes
are located on the top and at the bottom gate electrodes. The
potentials at the source and the drain contacts are left to float
freely to ensure the charge neutrality in the device [4, 21]. In
other words, it satisfies the Neumann boundary conditions as
discussed previously.
3. Finite element formulation for the NEGF
For the NEGF calculation, we use the fast uncoupled mode
space technique [24]. In this mode space technique the domain
is discretized in its transverse and longitudinal directions. The
modes due to the confinement in the transverse direction are
calculated by solving the Schr¨ odinger equation perpendicular
to the transport direction.
The main calculation of the NEGF consists of a self-
consistent computation of the electrostatic equation and the
transport equation (figure 2). The detailed calculations are
presented in the following sections starting with the transport
equation. From the transport equation, the electron density
can be obtained and substituted into the Poisson equation. The
Poisson equation computes the self-consistent potential, which
in turn is substituted back into the transport equation.
3.1. Fast uncoupled mode space
In this section, the formulation of the transport equation is
presented. The calculation for the transport equation is based
on the fast uncoupled mode space technique as described
in [24]. We start from the 3D time-independent Schr¨ odinger
equation,
H
3D
(x, y, z) = E(x, y, z), (2)
where H
3D
is the Hamiltonianof the system, Eis the eigenvalue
and (x, y, z) is the wave function. Since the z dimension
is assumed to be large, we expand the solution for the wave
function as
(x, y, z) = C(x, y) exp(ik
z
z), (3)
where C is just a normalization constant and is usually taken
to be the square root of a length, area or volume. The above
equation means that the wave function is a plane wave in the z
direction. Substituting this into the 3D Schr¨ odinger equation
results in the equation for the x–y confined wave function.

¯ h
2
2m

x

2
(x, y)
∂x
2

¯ h
2
2m

y

2
(x, y)
∂y
2
+ U(x, y)(x, y)
= (E −E
k
z
)(x, y) = E
l
(x, y), (4)
where E
l
is the longitudinal energy in the x–y direction, and
E
k
z
is the energy in the z direction. In this equation U(x, y)
is the potential energy in the x–y plane, m

x
and m

y
are the
effective mass in the x and y direction, respectively, and
(x, y) is the wave function in the confined x–y plane.
Now we expand (x, y) in the subband or mode
eigenfunctions, thus comes the term mode space.
(x, y) =
¸
n
φ
n
(x)ξ
n
(y; x), (5)
where n is the index for the modes, and ξ
n
(y; x) is obtained
by solving the Schr¨ odinger equation in the plane normal to the
transport direction, which in this case is along y.

¯ h
2
2m

y
d
2
ξ(y; x
0
)
dy
2
+ U(y; x
0
)ξ(y; x
0
) = E
n
sub
(x
0

n
(y; x
0
).
(6)
Substituting equation (5) into equation (6), and then
multiplying with ξ
m
(y; x) and integrating over y, we get

¯ h
2
2

a
mm
(x)

2
∂x
2
φ
n
(x) + 2
¸
n
b
mn
(x)

∂x
φ
n
(x)
+
¸
n
c
mn
(x)φ
n
(x)

+ E
m
sub
(x)φ
m
(x) = E
l
φ
m
(x), (7)
where
a
mn
(x) =
1
m

x

y
ξ
m
(y; x)ξ
n
(y; x) dy =
1
m

x
δ
m,n
, (8)
b
mn
(x) =
1
m

x

y
ξ
m
(y; x)

∂x
ξ
n
(y; x) dy, (9)
c
mn
(x) =
1
m

x

y
ξ
m
(y; x)

2
∂x
2
ξ
n
(y; x) dy. (10)
The Hamiltonian can be written as
h
mn
= δ
m,n


¯ h
2
2
a
mm
(x)

2
∂x
+ E
m
sub
(x)


¯ h
2
2
c
mn
(x) −¯ h
2
b
mn
(x)

∂x
. (11)
In the uncoupled mode space technique, we assume that
there is no interaction between the modes. The eigenfunctions
ξ
n
(y; x0) are assumed to be the same throughout the device:
ξ
m
(y; x
0
) = ξ
m
(y; x
0
), (12)

∂x
ξ
m
(y; x
0
) = 0. (13)
3
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
With this assumption, b
mn
(x) = c
mn
(x) = 0 for all m and
n. Moreover, h
mn
= 0 for m = n. Hence, it can be seen that
the interaction between the modes are zero. The Hamiltonian
becomes block diagonal and is given by
h
mm
= −
¯ h
2
2
a
mm
(x)

2
∂x
+ E
m
sub
(x). (14)
When this equation is discretized using the FEM, it will
give us the Hamiltonian matrix and the overlap matrix. The
Schr¨ odinger equation is


¯ h
2
2
a
mm
(x)

2
∂x
+ E
m
sub
(x)

φ
m
(x) = E
l
φ
m
(x), (15)
This eigenvalue problem can be written in a matrix form
as shown below:
h
mm
φ
m
= E
l
S
m
φ
m
, (16)
where S
m
is the overlap matrix.
In the Hamiltonian, E
m
sub
(x) is the subband energy along
x which is obtained by solving the Schr¨ odinger equation in the
confined direction, i.e. equation (6). For the fast uncoupled
mode space, this equation is computed only once for the whole
device. After we obtain the potential energy, we calculate the
average values
U(y) = (1/L
x
)

L
x
0
U(x, y) dx, (17)
where L
x
is the total length of the device. This average
potential is then substituted into equation (6) to obtain the
averaged subband eigenvalues and eigenvectors, i.e. E
m
sub
(x
0
)
and ξ
m
(y; x0). The subband energies are then calculated from
the first-order stationary perturbation theory
E
m
sub
(x) = E
m
sub
(x
0
) +

y
U(x, y)|ξ
m
(y; x
0
)|
2
dy

y
U(x, y)|ξ
m
(y; x
0
)|
2
dy. (18)
The problem has been simplified into a 1D transport equation.
Now we are ready to calculate the Green’s function. For
a given mode or subband, the retarded Green’s function is
calculated from
G
m
(E) =

ES
m
−h
mm

m
S
(E) −
m
D
(E)

−1
. (19)
Note that this Green’s function matrix is a function of
energy. The superscript m indicates the index for the modes.
All the terms in this equation are matrices of size N
x
× N
x
.
The matrix S
m
is the overlap matrix in equation (16), and the

m
S
(E) and
m
D
(E) are the self-energy matrices to account for
the interaction with the source and drain contacts. The self-
energy matrices will be discussed later.
Once the Green’s function matrix is calculated, the
electron density and the terminal currents can be easily
obtained. To obtain the electron density, we first need to
calculate the spectral density. The spectral density can be
considered similar to the density of states. The spectral density
matrix is [7]
A
m
S
(E) = G
m
(E)
m
S
(E)G
m†
(E), (20)
A
m
D
(E) = G
m
(E)
m
D
(E)G
m†
(E), (21)
where

m
S
(E) = i(
m
S
(E) −
m†
S
(E)), (22)

m
D
(E) = i(
m
D
(E) −
m†
D
(E)) (23)
are the broadening matrix due to the source and drain contacts.
The electrons in the device come fromthe injection of electrons
in the source, which try to achieve equilibrium with the source
Fermi level, as well as the electrons in the drain, which
try to achieve equilibrium with the drain Fermi level. The
1D electron density can then be obtained from the diagonal
elements of
n
m
1D,x
=
1
2πa


−∞
¸
f
1D,S

S
−E
l
)A
m
S
(E
l
)S
m
+ f
1D,D

D
−E
l
)A
m
D
(E
l
)S
m
¸
dE
l
, (24)
where µ
S
and µ
D
are the electrochemical potentials of the
source and drain contacts, a is the size of the unit cell and
f
1D
(E) = 2

2m

z
k
B
T
π¯ h
2

1/2
F
−1/2

µ −E
k
B
T

(25)
is the Fermi function that includes the integration of the k space
along the z direction. In the calculation of the density of states,
we include the factor of two to account for the symmetry of
the unprimed valleys in silicon. In this equation m

z
is the
effective mass in the z direction, and F
−1/2
is the complete
Fermi–Dirac integral of order −1/2. This equation includes
the spin degeneracy.
The 2Delectron density is obtained by multiplying the 1D
density with the wave function in the transverse direction:
n
m
2D
(x, y) = n
m
1D
(x)|ξ
m
(y; x)|
2
. (26)
This is for one subband. The total electron density is
calculated by summing the whole subbands. Usually accurate
results can be obtained with less than five subbands [24].
Note that the two partial spectral functions in equation (20)
add up to give the total spectral function:
A
m
(E) = A
m
S
(E) + A
m
D
(E). (27)
The LDOSat position r along the channel is obtained from
D(r; E) = A
m
(E)
r,r
S
m
/(2π). (28)
Now, the current is calculated from
I = (q/2π¯ h)

+∞
−∞
T (E) [f
1D

S
−E) −f
1D

D
−E)] dE
(29)
and
T (E) =
M
¸
m=1
T
m
(E) (30)
4
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
is the transmission function and is obtained by summing the
transmission function for each subband:
T
m
(E) = Trace

m
S
(E)G
m
(E)
m
D
(E)G
m†
(E)

. (31)
In the calculation of electron density and current (cf
equations (24) and (29)), an integration over the energy axis
must be performed. The integration for the electron density
requires further discussion. The reason is that the poles of
the Green’s functions are located at the real energy axis.
To overcome this, the integration is normally performed by
adding a constant imaginary component. However, when
the integration is done too close to the real energy axis, a
very fine mesh is required. On the other hand, errors are
introduced when the integration is performed too far from the
real energy axis. Hence, this technique is not recommended
particularly for self-consistency calculation. For this reason,
most people who use density functional theory with NEGF
commonly solve the problem by using contour integration and
separating the calculation of the electron density to reduce the
errors [25–30].
3.2. Finite element discretization of Schr¨ odinger and NEGF
equation
The previous section presents the calculation of the transport
equation. The transport equation is solved in the mode space
approach. In this approach, the Schr¨ odinger equation is
solved in the confinement direction to obtain the subband
energies (cf equation (6)). Once the subband energies are
obtained, it can be used to build the Hamiltonian matrix of
the device (equations (14) and (15)). This Hamiltonian matrix
is then substituted into equation (19) to calculate Green’s
function. With Green’s function evaluated at every energy,
the electron density (cf equation (24)) and the terminal current
(cf equation (29)) can be computed.
In order to proceed, we need to discretize equations (6)
and (15). We discretize the two equations using the FEM. The
two equations are eigenvalue problems, which can be written
in matrix form as
H
T
ξ −E
n
sub
S
T
ξ = 0, (32)
H
L
φ −E
l
S
L
φ = 0 (33)
for equations (6) and (15), respectively, where H
T
is the
Hamiltonian in the transverse direction, S
T
is the overlap
matrix in the same direction, and H
L
is the Hamiltonian
equation (14) in the longitudinal direction and S
L
is its overlap
matrix.
Since these two equations are basically a 1D problem, the
finite element formulation for each element is given simply
by [31]
H
e
ij
=

α
e
∂N
e
i
∂k
∂N
e
j
∂k
+ β
e
N
e
i
N
e
j

dk, (34)
where H
e
ij
can be the elements of either H
T
or H
L
. The
differential dk in the integral of equation (34) becomes dy
(a)
(b)
Figure 3. (a) Finite element of a 1D geometry and (b) linear shape
functions.
when solving equation (32) or (6), but it becomes dx when
solving equation (33) or (15).
For the Hamiltonian of equation (32),
α
e
= −
¯ h
2
2m

y
, (35)
β
e
= U, (36)
while for the Hamiltonian of equation (33),
α
e
= −
¯ h
2
2m

x
, (37)
β
e
= E
m
sub
(x). (38)
It is important to note that we only solve equation (32) or
(6), but not equation (15). This is because, in the longitudinal
direction, we solve the transport equation through the NEGF
method. Nevertheless, the overlap matrix is required in both
equations. The element of the overlap matrix is given by
S
e
ij
=

N
e
i
N
e
j

dk (39)
and dk can be either dx or dy depending on the equations to
be solved.
If we use the piecewise continuous linear shape function
(figure 3), the integral can be solved analytically to give
H
e
11
=
α
e
l
e
+ β
e
l
e
3
= H
e
22
, (40)
H
e
12
= −
α
e
l
e
+ β
e
l
e
6
= H
e
21
, (41)
S
e
11
=
l
e
3
= S
e
22
, (42)
S
e
12
=
l
e
6
= S
e
21
. (43)
The only term left for us to calculate the Green’s function
is the self-energy matrices (cf equation (19)).
5
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
3.3. Self-energy matrix of the infinite lead
The self-energy matrix for an infinite lead was available in
the literature for finite difference discretization [7, 18]. The
expression for finite element discretization using effective
mass approximation was given by Polizzi and Datta [32]. It
is shown that the self-energy matrix is independent of the
discretization step. The expression for the matrix element is
given by
[
L
]
ij
= −
¯ h
2
2m

L
ik
L
δ
i∈s
δ
j∈s
, (44)
where the subscript L indicates the infinite lead which can
either be the source (
S
) or the drain (
D
), and s is the node
index at the interface between the contacts and the device. The
self-energy matrix is nonzero only in the interface nodes. The
wave vector k
L
is obtained from the dispersion relation
E =
¯ h
2
k
2
L
2m

L
. (45)
So for a given energy, we can calculate k
L
and then
substitute into equation (44) to get the self-energy matrix. This
expression does not depend on the discretization spacing as the
one in [24] which uses the same effective mass approximation.
We further implemented the technique proposed by Lake
et al to include an energy dependent imaginary potential in
the self-energy of the contacts, i.e. ıη [33]. Physically, this
potential represents the scattering induced broadening and acts
as an approximation for the imaginary part of the retarded self-
energy. The imaginary potential is nonzero only in the contacts
and zero in the device. Including this potential is crucial to take
into account the injection from the source that lies below the
continuum [34].
With all this information, the transport equation can be
computed to give the electron density. The electron density
is then substituted into the Poisson equation to obtain the
electrostatic solution.
3.4. Nonlinear Poisson equation
To obtain the electrostatic solution, we solve the Poisson
equation assuming an n-type semiconductor:
∇(
r
∇V) = −
q

0
(N
+
D
−n), (46)
where V = −U/q is the electrostatic potential, U is the
potential energy in joule and q is the unit charge. The right-
hand side is the net charge, which is computed by taking the
difference between the positively charged donor concentration,
N
+
D
and the free carrier electron charge n. The material
permittivity, =
0

r
, is allowed to vary with the regions.
In this case,
r
is the relative permittivity and
0
is the free
space permittivity.
For 2D, the Poisson equation can be written as [31]


∂x

r
∂U
∂x



∂y

r
∂U
∂y

=
q

0

n −N
+
D

. (47)
(a)
(b)
Figure 4. (a) Triangular finite element of a 2D geometry and
(b) linear shape functions.
Note that U is the potential energy and has a unit of one
electron volt. The system of equation can be written in the
matrix form:
KU = B, (48)
where the K matrix and the B column vector are assembled
from each finite element and U is the solution of potential
energy at every node.
K
e
ij
=

e
r
∂N
e
i
∂x
∂N
e
j
∂x
+
e
r
∂N
e
i
∂y
∂N
e
j
∂y

dx dy (49)
and
B
e
i
=

q

0

n
e
−N
+
D
e

N
e
i
dx dy, (50)
where i, j = 1, 2, 3. The superscript e is to indicate the
calculation at the elements, and N
e
i
is the interpolation function
or the shape function. In this work we use a piecewise
continuous linear triangulation shape function, as shown in
figure 4. The shape function is given in [31] and provided in
the appendix.
Solving the integration gives
K
e
= (
e
r
/4A
e
)

b
e
b
eT
+ c
e
c
eT

(51)
and b
e
and c
e
are column vectors with the exact formula given
in [31, p 80] and in the appendix. The superscript T indicates
the transpose operation and the term A is the area of the 2D
finite element. For the linear triangulation finite element with
three nodes, the size of matrix K
e
will be 3 ×3 and the size of
the column vectors b
e
and c
e
is 3 ×1.
Similarly,
B
e
= (A
e
/3)(q/
0
)(n
e
−N
+
D
e
) (52)
and the size of column vector B
e
is 3 ×1.
After imposing the boundary conditions at the gate
electrodes, we can then solve the systemof equations to obtain
the potential energy. The boundary conditions at the gate
electrodes are calculated from the gate bias and the bend
bending, i.e.
U
G
= −V
G
+
G
−ψ
Si
(53)
6
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
where V
G
is the gate bias,
G
is the gate metal work function
and
Si
is the electron affinity in the silicon. The symbols
and ψ should not be confused with the wave functions in the
previous sections.
As can be seen from figure 2, the potential is used to solve
the transport equation, which will give us the electron density.
The electron density is then substituted back into the Poisson
equationtocorrect the value of the potential. This is a nonlinear
Poisson equation. We solve this equation using the technique
presented in [16, 35]. It is shown that this technique improves
the convergence of the iteration. The technique basically
involves two iterations. The first one is to solve the nonlinear
Poisson equation using the Newton–Raphson method, and the
other one is to iterate the self-consistent equation as shown in
figure 2. The former is the inner iteration while the latter is the
outer iteration. The inner iteration is described as follows.
Once we obtain the electron density, we do not substitute
it immediately into the Poisson equation. On the other hand,
we calculate the quasi-Fermi level
F
n
= U
old
+
k
B
T
q
F
−1
1/2

n
2D
N
C

, (54)
where k
B
T/q = 0.00259 eV at room temperature, n
2D
is
the 2D electron density, and N
C
is the effective density of
states in the conduction band. At room temperature, N
C
=
2.82 × 10
25
m
−3
. The function F
−1
1/2
is the inverse of the
complete Fermi–Dirac integral of order 1/2. In the calculation
of F
n
, we use the previous solution of the potential U.
The above equation can be rearranged as
n
2D
= N
C
F
1/2

F
n
−U
new
k
B
T

. (55)
Once the quasi-Fermi level is obtained, it is substituted
into the nonlinear Poisson equation (cf equations (46) and
(54)):
−∇(
r
∇U
new
) =
qN
C

0

F
1/2

F
n
−U
new
k
B
T


N
+
D
N
C

, (56)
where now F
1/2
is the complete Fermi–Dirac integral of order
1/2. This nonlinear equation is solved using the Newton–
Raphson method by rewriting it in the form of
f (U) = 0, (57)
where f (U) is obtained by moving the right-hand side of
equation (56) to the left-hand side. If we discretize using
the FEM, the above equation will become a set of system
of equations. And the solution of U for the next iteration
is calculated from
U
k+1
= U
k
+ s
k
, (58)
where s
k
is obtained by solving the following linear equation:
J
f
(U
k
)s
k
= −f (U
k
) (59)
and J
f
(U
k
) is the Jacobian matrix of f (U). The subscript k
indicates the number of iterations. The Jacobian matrix is also
assembled from all the elements, and it can be shown that the
matrix for one element is given by
J
f
(U
k
)
e
ij
= K
e
ij

∂B
e
i
∂U
e
j
, (60)
where the expression for B
e
is given in equation (52). Note that
B
e
contains the term electron density (cf equation (55)) which
is a function of the potential. Hence, we need the expression
for the derivative of the electron density,
∂n
2D
∂U
= −
N
C
k
B
T
F
−1/2

F
n
−U
k
B
T

. (61)
Note also that the property of the complete Fermi–Dirac
integral as shown below has been utilized [36]:
d
dx
F
k
(x) = F
k−1
(x). (62)
After solving the nonlinear Poisson equation, we obtain
the energy potential U. This energy potential is then
substituted into the transport equation to obtain the new
electron density. This is the outer iteration. The iteration
continues until the solution converges to the specified
tolerance.
4. Simulation results and discussion
The simulation structure is shown in figure 1. For simplicity
we use a 0.25 nm uniform grid spacing along the transport
direction. In the transverse direction, the finite elements are
generated automatically with a 0.1 nm characteristic length.
The size of the element, then, is computed by linearly
interpolating these characteristic lengths on the initial mesh
according to the Gmsh manual [23]. Though we will only
compute using a uniform mesh, the formulation given in this
work is the same even if we use the nonuniform grid spacing
alongthe transport direction. The reasonis that the formulation
is given for each element of the mesh. And for each element,
the lengthis computedinthe formulation. This is the advantage
of the FEM.
The relative permittivity for the silicon body is set to 11.7,
while the permittivityfor the oxide is set to3.9. The conduction
band of the oxide is 3.34 eV higher than that in the silicon
body. For the boundary conditions in the gate electrode, we
use 4.05 eVas the electron affinity in the silicon and 4.25 eVas
the metal work function for the two gate electrodes. The source
and the drain doping concentrations are set to 1 ×10
20
cm
−3
,
while the region in the channel is assumed to have a doping
concentration of 1×10
16
cm
−3
. As can be noticed, the channel
is nearly undoped. It is common to have an intrinsic channel
or low doping concentrations for the channel of a double-
gate device [16, 20, 37–42]. The reason for this is to reduce
scatterings along the channel. In this work, we use the bulk
value of silicon effective mass. The longitudinal effective mass
is set to m
l
= 0.98m
0
, and the transverse effective mass is set
to m
t
= 0.18m
0
.
The gate electrodes were biased symmetrically, which
means both the top and the bottom gates are biased at the same
7
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
1e+16
1e+17
1e+18
-5 0 5 10 15 20 25
N
2
D

(
m
-
2
)
X (nm)
-0.6
-0.5
-0.4
-0.3
-0.2
-0.1
0
-5 0 5 10 15 20 25
E

(
e
V
)
X (nm)
(a)
(b)
Figure 5. Comparison with NanoMOS at bias V
G
= 0.4 V and
V
D
= 0.4 V suggests a reasonable accuracy. (a) Electron density
along the transport direction for single mode calculation and
(b) self-consistent potential along the transport direction.
potential. The gates are biased from 0 to 0.4 V. The source
electrode is grounded while the drain electrode is also biased
from 0 to 0.4 V. The potentials, subband energies, electron
density, LDOS and the transmission functions were calculated.
The code was written using the Octave scripting language
(compatible with Matlab), and can be run in a normal PC. The
average time it takes to solve a bias point is about 5 min when it
is run in a 3 GHz workstation. The performance is expected to
be poor since the Octave interpreter performs quite slow when
it consists a lot of for-loops. Porting the code to pure C++ will
increase the performance.
Before proceeding with the analysis, we verified our
calculation results with NanoMOS [16]. In the simulation of
NanoMOS, we used 0.3 nm grid spacing along the transport
direction, and 0.1 nm grid spacing along the transverse
direction. The doping concentration, device dimensions, and
the bias steps are similar to our calculation. Though our
software and NanoMOS use different discretization schemes
and assumptions, the results as shown in figure 5 suggest that
our calculation gives a reasonable accuracy.
We are now ready to further analyse the double-gate
device. Figures 6(a) and (b) show the self-consistent potential
and the subband energy at zero bias. We can see that the
potential satisfies Neumann boundary condition at the source
and drain contacts. Even though we set the source and drain
at zero bias potential, the calculated potential in figure 6(b)
is about −0.15 V. This is due to the charge neutrality being
satisfied in this region. The potential is allowed to float to
any value it chooses to satisfy the charge neutrality. So in this
case, the potential is lowered to increase the electron density
back to 1 ×10
20
cm
−3
. The same conclusion can be observed
in figure 6(c) as well. In this figure it can be seen that the
electron density in the source and drain region does not change
significantly even when they are biased. The electron density
near the two contacts are preserved as seen from the plot.
Figure 7 gives us the LDOS at the left end and at the right
end of the device when the gate and the drain are biased at
0.4 V. The maximum peak of the LDOS at the right end of the
device is lower than that at the left end by about V
D
. It can also
be observed that the right end of the device has more available
states. It is interesting to note that the LDOS at the left end of
the device goes down to zero not at 0 eV, but rather, at energy
near −0.2 eV. This is the self-consistent energy potential at the
source as can be seen fromfigure 6(d). Similarly, the LDOS at
the right end of the device goes down to zero at energy around
−0.55 eV, which is the self-consistent potential energy at the
drain (figure 6(d)).
Now let us take a look at the current equation. At zero
bias, we would expect no current flowing. This is seen
from equation (29) where the difference of the two Fermi
functions is zero. We plot the curve of these two integrated
Fermi functions together with the transmission coefficient in
figure 8(a). Since the difference between the two Fermi
functions is zero, and there is no overlap region with the
transmission coefficient curve, no current flows in the device.
Note that the transmission curve will display a staircase and
goes up to M, where M is the number of modes we use in
the calculation. A staircase transmission coefficient is what is
expected in a two-dimensionally confined quantum device.
The zero current can also be understood from the band
energies in figure 6(b). At zero gate bias, the barrier in the
channel is high and blocks electron injection from source to
drain. Applying a voltage bias on the gate electrode will lower
the barrier. Similarly, applying a voltage bias on the drain will
lower the barrier as well, although the effect is much smaller
compared with on the gate.
The plots of the Fermi functions and the transmission
curve for V
G
= 0.4 V and V
D
= 0.4 V are shown in
figure 8(b). The drain bias shifts both the Fermi function and
the transmission coefficient. Since the source bias is fixed,
curve F
1
does not change. Curve F
2
, on the other hand, shifts
by V
D
= 0.4 V as can be seen from the plot.
In figure 8(b), the transmission coefficient jumps from
zero at around −0.1 eV, in contrast to figure 8(a) which is
around 0.15 eV. These values turn out to be the top of the barrier
between the source and the channel. Figure 6(b) shows that
the top of the barrier of the first subband is around 0.15 eV.
On the other hand, figure 6(d) shows that the top of the first
subband energy is around −0.1 eV.
To prove further, we calculate the first derivative of the
transmission curve. If the jump from zero occurs at the top
of the barrier, then we will be able to see a maxima in its first
derivative at this energy level. Figure 9 shows the two maxima
of the first derivative of the transmission curve coincide with
8
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
-0.2
-0.15
-0.1
-0.05
0
0.05
0.1
0.15
0.2
0 5 10 15 20
E

(
e
V
)
X (nm)
n = 1
1e+14
1e+15
1e+16
1e+17
1e+18
1e+19
0 5 10 15 20
N
2
D

(
m
-
2
)
X (nm)
V
G
= 0.4 V, V
D
= 0.4 V
V
G
= 0.0 V, V
D
= 0.0 V
-0.6
-0.5
-0.4
-0.3
-0.2
-0.1
0
0 5 10 15 20
E

(
e
V
)
X (nm)
n = 1
(a)
(c)
(b)
(d)
Figure 6. (a) Self-consistent potential of single mode calculation at V
G
= 0 and V
D
= 0. (b) First subband energies E
m
sub
(x). The potential
at the source and drain float to satisfy the charge neutrality. The potential of the first subband inside the channel is about 0.2 eV due to the
difference between the metal work function and the electron affinity in the silicon. (c) Electron density in the transport direction of a single
mode calculation at zero bias and at V
G
= 0.4 V and V
D
= 0.4 V. The electron density around the source and drain is maintained at around
1 ×10
20
cm
−3
. (d) First subband energy E
m
sub
(x) at V
G
= 0.4 V and V
D
= 0.4 V. The energy of the top of the barrier is the point where the
transmission curve jumps to unity in figure 8.
-0.6
-0.5
-0.4
-0.3
-0.2
-0.1
0
0.1
0.2
0.3
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6
E

(
e
V
)
D(E) (eV
-1
)
Source
Drain
Figure 7. LDOS at the left end and the right end of the device at
V
G
= 0.4 V and V
D
= 0.4 V. The LDOS maximum peak at the right
end of the device is lower than at the left by about V
D
.
the top barrier of the energy subbands. In this plot, two modes
were used in the calculation.
Equation (29) shows that the terminal current depends on
the integrated Fermi functions and the transmission coefficient.
The integrated Fermi function depends on the source and the
drain bias which affects the electrochemical potential µ. This
Fermi function also depends on the confinement of the device
which determines the density of states in the channel. The
density of states, however, is the constant term in front of
the complete Fermi–Dirac integral in equation (25). Thus,
for a given device configuration, the only term affecting the
integrated Fermi function curve are the source and drain biases.
The other parameter in equation (29) is the transmission
coefficient. The transmission coefficient is affected by the top
of the barrier of the energy band in the channel as discussed
previously. This top barrier height is determined by the
electrostatic potential of the device which is obtained by
solving the self-consistent Poisson equation. This shows that
the current–voltage characteristic is determined by only two
parameters. The first one is the electrode bias at the drain with
respect to the source. The drain bias shifts the integrated Fermi
function at the drain side. The second one is the energy level
at the top of the barrier in the channel. This energy level shifts
the transmission curve accordingly. Hence, we can conclude
that the top of the barrier in the channel plays a significant
role in the transport of ballistic device. This result supports
the previous works which claim that the transport of a ballistic
device can be modelled by simply considering the transport at
the top of the barrier [4, 17, 38, 43].
5. Conclusion
We have presented the finite element formulation of the NEGF
and used it to simulate a double-gate MOSFET device. The
9
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
0
2e+08
4e+08
6e+08
8e+08
1e+09
1.2e+09
-0.2 -0.1 0 0.1 0.2 0.3 0.4 0.5
0
0.2
0.4
0.6
0.8
1
1.2
1.4
F
(
E
)

(
1
/
m
)
T
r
a
n
s
m
i
s
s
i
o
n
E (eV)
F
1
F
2
0
5e+08
1e+09
1.5e+09
2e+09
2.5e+09
-0.6 -0.4 -0.2 0 0.2 0.4
0
0.2
0.4
0.6
0.8
1
1.2
1.4
F
(
E
)

(
1
/
m
)
T
r
a
n
s
m
i
s
s
i
o
n
E (eV)
F
1
F
2
(a)
(b)
Figure 8. (a) Integrated Fermi function and transmission coefficient
of a single mode calculation for V
G
= 0 and V
D
= 0, where
F
1
= f
1D

S
−E) and F
2
= f
1D

D
−E) are the fermi functions
integrated over the transverse energy. Since no bias is applied, the
values of the two integrated Fermi functions are equal. The terminal
current is the overlap region between the difference of the integrated
Fermi function with the transmission coefficient, which in this case
is zero. (b) Integrated Fermi function and transmission coefficient
for V
G
= 0.4 V and V
D
= 0.4 V. The integrated Fermi curve at the
drain is shifted by V
D
= 0.4 V. The transmission coefficient curve
jumps at around −0.1 eV which is the top of the barrier in the
channel.
FEM is preferable when considering the geometry as well as
the boundary conditions in the source and the drain. Moreover,
the accuracy can be controlled through mesh refinement. The
developed work uses the piecewise continuous linear shape
function for the finite element. This can be extended to higher
order for better accuracy. Within this formulation, the self-
consistent potential, subband energies, electron density, LDOS
and the transmission function of a nanoscale device can be
calculated. The source code is made available and can be
downloaded from [44].
The calculated transmission coefficient of the double-gate
MOSFET device shows an interesting feature. The jump in
the transmission coefficient curve is located at the top of the
energy barrier between the source and the channel. The plot
of the first derivative of the transmission curve shows that its
maxima coincide with the energy level at the top barrier. This
supports the claim that the ballistic device can be modelled
using a simple transport on top of the barrier.
-0.2
-0.15
-0.1
-0.05
0
0.05
0.1
0 4 8 12 16 20
-4 0 4 8 12 16 20
E

(
e
V
)
x
dT/dE
n = 1
n = 2
Figure 9. Energy subbands and the first derivative of the
transmission curve for two modes calculation. The (blue and green)
dotted curves are the energy subbands, and the (red) solid curve is
the first derivative of the transmission curve. The plot shows that the
peak of the first derivative of the transmission curve coincides with
the top of the barrier of the energy subbands. (Colour online.)
The advantage of the NEGF is primarily its straightfor-
ward way of including the noncoherent transport in the for-
mulation. The phonon and electron–photon interaction is
included in the same manner as the contacts. Future works
will focus on these phenomena, particularly on the electron–
photon interaction. The integration of electronics and optics
has shown to be one of the most promising paths in the future.
Acknowledgments
The authors would like to thank Dr Polizzi and Professor Datta
for helpful discussions on self-energy in finite element
formulation.
Appendix. Shape functions
On the other hand, the shape function for 2D finite element is
given by [31]
N
e
i
(x, y) =
1
2A
e

a
e
i
+ b
e
i
x + c
e
i
y

, (A.1)
where i = 1, 2, 3 and
a
e
=
¸
¸
¸
x
e
2
y
e
3
−y
e
2
x
e
3
x
e
3
y
e
1
−y
e
3
x
e
1
x
e
1
y
e
2
−y
e
1
x
e
2

, b
e
=
¸
¸
¸
y
e
2
−y
e
3
y
e
3
−y
e
1
y
e
1
−y
e
2

,
c
e
=
¸
¸
¸
x
e
3
−x
e
2
x
e
1
−y
e
3
x
e
2
−y
e
1

. (A.2)
Note that x
i
, y
i
and z
i
are the x, y, z locations of the ith node
in the element.
10
J. Phys. D: Appl. Phys. 42 (2009) 105109 O Kurniawan et al
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