Schrdinger-Poison Solvers Description and

Quantum Corrections in classical simulators:

1. Schrdinger-Poisson solvers
- major concerns for future integrated circuits
- time-dependent Schrdinger wave equation (SWE)
- discretization of the SWE for variable effective mass
- time-independent Schrdinger equation
(A) Airy functions method
(B) Variational approach
(C) Shooting method for 1D problems SCHRED description
(D) Finding the roots of a characteristic polynomial
(E) The Lanczos algorithm
(F) Numerov algorithm note on the integration of the SWE
(G) 2D and 3D eigenvalue solvers

- open systems
2. The effective potential approach
- Madelung and Bohms reformulation of quantum mechanics
- other quantum potential formulations
- the effective potential approach due to Ferry
- simulation examples that utilize the effective potential approach
(A) Simulation of a 50 nm MOSFET device
(B) Simulation of a 250 nm FIBMOS device
(C) Simulation of a SOI device structure

- conclusions regarding the use of the effective potential approach

Computational Electronics

1. Schrodinger-Poisson Solvers
1.1 Major concerns for future integrated circuits

While current production devices are only at 0.1 m, predictions are

that they will be at 50 nm by year 2007. Issues that are currently
investigated in these device structures include:
Tunnel currents in gate oxide
Source to drain tunneling
The role of the electron-electron interactions on carrier thermalization
Statistical fluctuations: gate-length, gate-width, oxide thickness and
doping density variation:

Must go 3D instead of 2D
Must model ensemble of devices instead of a single device
Dopant solubility, activation and segregation at the surface
must be addressed

At these sizes, we should begin to see quantum effects, as D~3-5

nm at 300 K. The questions are:
How large is the electron wave packet?
How do we include space quantization effect into classical device
simulators?
Computational Electronics

Example 1: Degradation of Ctot for Different Device Technologies

Gate

1
0.9
0.8

Cox =

Ctot/Cox

Cpoly
ox

t ox

Cdepl

Cinv

T=300 K, NA=1018 cm-3

0.7

classical M-B, metal gates

0.6

classical F-D, metal gates

quantum, metal gates

0.5

quantum, poly-gates N =6x1019 cm-3

0.4

quantum, poly-gates N =1020 cm-3

D

0.3

20

10

Oxide thickness t [nm]

Substrate

C tot =

cm

0.2
1

-3

quantum, poly-gates N =2x10

ox

Cox
1+

C ox
Cox
+
Cpoly Cinv + Cdepl

Cox
1+

Cox
C
+ ox
Cpoly Cinv

Conclusion: Quantization effects must be taken into account to properly

describe the operation of future MOS devices.
Computational Electronics

Example 2: Heterojunction devices

Esaki and Tsu (1969) => ionized donors can be spatially
separated from the free electrons using modulation doping
Dingle (1978) => grew the first modulation doped
GaAs/AlGaAs superlattice

The impact of the heterostructure is that the potential is abrupt,

which leads to a more vigorous control of the channel charge
density by the externally applied voltage.
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5 nm GaAs (cap layer)

200 GaAs undoped

40 nm Si -doped Al x Ga As
1-x
(barrier layer)

4x50 AlGaAs undoped

15 nm Al xGa

Nd1

250 AlGaAs undoped

Nd2

As (spacer layer)
1-x

400 AlGaAs undoped

1 m GaAs undoped

0.1 m ud -GaAs substrate

SI GaAs
Semi - insulating GaAs substrate

Nd1=1x1012 cm-2 Si
Conduction band edge [eV]

Nd2=3x1012 cm-2 Si
Conduction band [eV]

0.8

Conduction band profile Ec

0.6

Energy of the
ground subband E0

0.4

0.2

0.0

Fermi level EF
-0.2
0.00

0.02

0.04

0.06

0.08

0.10

y-axis [m]

0.7

T = 4.2 K

0.6

EF-E0 = 12 meV

0.5
0.4
0.3
0.2

E0

0.1
0
-0.1
0

EF
20

40

60

80

100

120

140

160

y-axis [nm]

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1.2 Time-dependent Schrdinger equation

One of the goals of the quantum mechanics is to give quantitative
description on a macroscopic scale of individual particles which
behave both like particles and waves. The simplest wavefunction
is a plane-wave:
= 0 exp[i (k r t )] , p = hk and E = h

To describe realistic situations, more complicated wavefunctions

can be constructed as superpositions of plane waves:
(r,t ) = dk 0 (k ) exp{i [k r (k )t ]}

The evolution of the wavefunction is described by the timedependent Schrdinger equation:

ih

(r,t )
h
2
i
=
(r, t ) + V (r )(r,t ) (r,t ) = exp Ht (r,0)
t
2m
h
Computational Electronics

 A stable and norm-preserving discretization scheme for the timedependent SWE is the Crank-Nicholson semi-implicit scheme:
i
1 Ht
K +1
K

i
K +1
K
K +1
K
2h
=
H
+ H
=

i
2h
t
1 + Ht
2h
In the actual implementation, one solves the tri-diagonal system
of equations
iht
iht
k
2 j =

2 j +1
2 j 1
K
K
4
4
mh
mh
2

1 =

it
iht
1+ i Ht
V j +1
+ 1 +
+

2h
2 2h j
2mh

and then calculates the value of the wavefunction at time-step

(k+1) as:
k +1
k
k

=
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1.3 Discretization of the SWE for variable effective mass

Under the assumption of slowly varying material composition,
one can adopt the SWE with varying effective mass. There are
two ways one can make the Hamiltonian of the system to be
Hermitian:
(a) Bring the effective mass inside the differential operator, i.e.

H =

h2 1

+ V
2
m *

For uniform mesh size, the discretized version of H is:

h 2 i +1 i i i 1
+ Vi i

2
*
mi*1/ 2
2 mi +1/ 2

Computational Electronics

(b) Another Hermitian operator proposed for variable mass has

the form:

h2 1 2
1
+ 2
+ V

4 m *
m *
h 2 1 2 1 1 2 1
=
+

+ V
2 m * z 2 z z m * 2 z 2 m *

H =

If one applies the box-integration method to the first two terms of

this Hamiltonian, it gives the same discretized form of the
equations as the fist method
i +1/ 2
i +1/ 2 1 2
i +1/ 2 1
1
+
=
dz

2
i 1/ 2 m * z
i 1/ 2 z z m * m * z i 1/ 2
i +1/ 2
i +1/ 2 1 i +1/ 2 1
1

i 1/ 2 z z m * i 1/ 2 z z m *

m * z i 1/ 2

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1.4 Time-independent Schrdinger equation

If one is considering stationary states, then:
(r,t ) = (r ) exp( it ) = (r ) exp( iEt / h)

The time-independent SWE then reduces to:

h2 2
(r ) + V (r )(r ) = E(r )
2m *

(a) For a system confined by a potential well, the SWE is an

eigenvalue problem
(b) For an open system, one has a boundary value problem
where the energy of the wanted solution is specified and one
has to specify the spatial variation of (r)
For 1D confinement (triangular or rectangular quantum well
problems) one can use either:
- analytical approaches
- numerical approaches
Computational Electronics

 Summary of approaches used to solve the SWE

Triangular well
(analytical approaches)

1D
Numerical
Approaches
2D and 3D

Airy functions method

Variational Approach
1. Shooting method
2. Finding the roots of a
characteristic polynomial
3. Lanczos algorithm

1. Housholder method
2. Implicitly restarted Arnoldi
method (ARPACK)

Computational Electronics

(A) Airy functions method

Suppose, we want to solve self-consistently the 1D SchrdingerPoisson problem in a MOS structure:

h 2 2(z)
+ V (z )(z ) = E(z)

2m * z 2
2

V
z 2

e
(N + n ) , n = Ni i2 (z)
A
i

The analytical solution of the Poisson equation is of the form:

e 2N AW

z e2
2
z 1
Ni z (z z ) i (z )dz
+
2W i
0

2
e Ns z av
2Ed
W =
, Ed = (Ec EF )bulk + (E F E0 ) + E0

e 2N A

V ( z) =

Computational Electronics

 When the inversion charge density does not make significant

contribution to the band-bending, The 1D SWE reduces to:

eN AW
h 2 2(z )
+ eFs z( z) = E(z), Fs =
2

2m * z

The solutions are:

2m * eEs
E
z i
i (z) = Ai
2
eFs

h
1/ 3

h2

Ei
2m *

3 eFs
2

3
i +
4

2/3

Computational Electronics

(B) Variational Approach

When the electrons significantly affect the band bending near
the interface, the Airy functions approach fails. In this case, at
low temperatures one can use the variational approach due to
Fang and Howard, in which the ground state wavefunction is
assumed to be of the form:
3
bz / 2
0 (z) = b2 ze

The energy of the lowest subband is:

< Eo >=< T > + < Vd > + < Vs > + < VI >

h 2b 2
8m *

3e N AW 6e N A

2
sc b
sc b

33e Ns
16sc b

sc ox e 2b
sc + ox 32 sc

Computational Electronics

 When one minimizes the total energy per electron, it follows

that:

12m * e 2N *
11
b=
, where N * = Ndepl + 32 Ns
2
sc h

N A = 1015 cm 3

Ns = 1012 cm 2
T = 0K

Computational Electronics

(C) Shooting Method for 1D problems

To describe the shooting method, lets rewrite the timeindependent SWE in the form:
2m *
d 2
2
[E V (z)]
+ k ( z)( z) = 0 , k (z) =
2
h2
dz
When discretized on a uniform mesh, one gets that:

2 2

i +1 2 k i i + i 1 = 0
The schematics of the potential used in the discussion is:

Computational Electronics

 The solution strategy is the following one:

(1) Integrate the SWE towards larger z from zmin
2 2

i +1 = (2 k i ) i i 1

(2) Integrate the SWE towards smaller z starting from zmax

2 2

i 1 = (2 k i ) i i +1

(3) At the matching point zm, one matches the solutions < and
>
(4) The eigenvalue is then signaled by equality of the derivatives at zm

d <
dz

=
zm

d >
dz

f =
zm

1 <
>
( zm ) ( z m )

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(C1) Description of SCHRED

For actual device simulations, one has to solve self-consistently
the 1D Schrdinger equation self-consistently with the 1D
Poisson equation.
For the case of Si, in the solution of the 1D Schrdinger equation one must worry about the mass anisotropy
14
13
12
11

4-band

22
21

EF

2-band
VG>0

z-axis [100]
(depth)

2-band:
2-band:
mm=m
l=0.916m0, m||=mt=0.196m0
=m l=0.916m0, m||=mt=0.196m0
4-band:
4-band:
1/2
mm=m
=mt=0.196m
=0.196m0 , , mm||==(m
(ml mmt) )1/2

||

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(1) Existing Features of SCHRED:

Classical and quantum-mechanical charge description
Fermi-Dirac and Maxwell-Boltzmann statistics
Single-valley and multiple-valley conduction bands
Exchange and correlation corrections to the ground state
energy of the system
Metal and poly-silicon gates
Partial ionization of the impurity atoms

Features Recently Being Implemented in SHRED:

Hole quantization
Non-parabolicity of the bands

Current
Currenthome
homeof
ofthe
thesolver:
solver: Purdue
PurdueSemiconductor
SemiconductorSimulation
SimulationHub
Hub
(http://www.ecn.purdue.edu/labs/punch/)
(http://www.ecn.purdue.edu/labs/punch/)
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(2) Sample input file used in SCHRED simulations:

device
device
params
params
body
body
gate
gate
ionize
ionize
voltage
voltage
charge
charge
++
calc
calc
save
save
++
converge
converge

bulk=yes
bulk=yes
temp[K]=300,
temp[K]=300,tox[nm]=1.5,
tox[nm]=1.5,kox=3.9
kox=3.9
uniform=true,
Nb[cm-3]=1.e19
uniform=true, Nb[cm-3]=1.e19
metal=false,
metal=false,Ng[cm-3]=-6.0e19
Ng[cm-3]=-6.0e19
ionize=no,
ionize=no,Ea[meV]=45,
Ea[meV]=45,Ed[meV]=45
Ed[meV]=45
Vmin[V]=0,
Vmin[V]=0,Vmax[V]=2.5,
Vmax[V]=2.5,Vstep[V]=0.1
Vstep[V]=0.1
quantum=yes,
Fermi=yes,
quantum=yes, Fermi=yes,exchange=no,
exchange=no,
e_nsub1=4,
e_nsub1=4,e_nsub2=2
e_nsub2=2
CV_curve=yes,
CV_curve=yes,file_cv=cv.dat
file_cv=cv.dat
charges=no,
file_ch=chrg.dat,
charges=no, file_ch=chrg.dat,
wavefunc=no,
wavefunc=no,file_wf=wfun.dat
file_wf=wfun.dat
toleranc=5.e-6,
toleranc=5.e-6, max_iter=2000
max_iter=2000

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10

(3) Sample of simulation results obtained with SCHRED:

E = E HF + E
Total Ground State
Energy of the System

= E HF + E HF
+E
kin
exchange
corr

corr

Accounts for the error made

with the Hartree-Fock Approximation

Hartree-Fock Approximation
for the Ground State Energy
Vasileska et al., J. Vac. Sci. Technol. B 13, 1841 (1995)
(Na=2.8x1015 cm-3, Ns=4x1012 cm-2, T=0 K)

Veff

Energy [meV]

0.18

Exchange-Correlation Correction:

Lower subband energies

Increase in the subband separation
Increase in the carrier concentration at

0.14

which the Fermi level crosses into the

second subband

second subband

0.1

Normalized
wavefunction

0.06

Contracted wavefunctions

first subband

Thick (thin) lines correspond to the

case when the exchange-correlation
corrections are included (omitted) in
the simulations.

0.02
0

20

40

60

Accounts for the reduction

of the Ground State Enery
due to the inclusion of the
Pauli Exclusion Principle

80

100

Distance from the interface []

Computational Electronics

(4) Sample of simulation results obtained with SCHRED (Contd):

Kneschaurek et al., Phys. Rev. B 14, 1610 (1976)

Energy E 10 [meV]

60

T = 4.2 K, Ndepl=10

50

11

-2

cm

Infrared Optical Absorption

Experiment:

Exp. data [Kneschaurek et al.]

Veff(z)=V (z)+V (z)+V (z)

40

im

SiO2

Veff(z)=V H(z)
30

Al-Gate

LED

exc

far-ir

Veff(z)=V H(z)+V im (z)

Si-Sample
radiation

20
10
Vg

0
0

11
5x10

12
1x10

12
1.5x10

12
2x10

Ns [cm -2 ]

12
2.5x10

12
3x10

Transmission-Line Arrangement

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11

(4) Sample of simulation results obtained with SCHRED (Contd):

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(D) Finding the roots of a characteristic polynomial

The finite-difference approximation of the 1D SWE is given by:

d 2

+ V ( z)(z ) = E(z)
dz 2
1
+ Vi 22 i + 12 i +1 = E i
2 i 1

Ai ,i 1 i 1 + Ai ,i i + Ai ,i +1 i +1 = E i

The eigenvalues are the zeroes of the Nth degree characteristic

polynomial of A
N

PA (E ) = det(A EI) = (E i E )
i =1

P1(E ) = A1,1 E , P2 (E ) = ( A2,2 E )P1(E ) A12,2 ,

Pn (E ) = ( An,n E )Pn 1(E ) An2,n 1Pn 2 (E )

Computational Electronics

12

 Several features help considerably in finding the roots of PA:

(1) The number of times the sequence 1, P1(E), P2(E),,PN(E)
changes sign equals the number of eigenvalues less than E
(2) To make a systematic search for all of the eigenvalues, a
guidance can be the Gerschgorins bounds:

En min Ai ,i Ai , j ; En max Ai ,i + Ai , j ;
i
i
j i
j i

(3) Once the eigenvalues are determined, the eigenvectors are

found by using the inverse vector iteration procedure, in which
one starts with an initial guess for the eigenvector n(1) associated with a given eigenvalue En and refines the guess by
evaluating:
( 2)
(1)
n = [A (E n + )I]1 n
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(E) The Lanczos algorithm

This algorithm is very suitable when one is interested in many
of the lowest eigenvalues.
The strategy is to construct a set of orthonormal basis vectors
{ n}, in which A is explicitly tri-diagonal matrix
(1) Choose an arbitrary first vector in the basis 1 such that:
T

1 1 = 1

(2) One then forms a second vector in the basis as:

2 = C 2 ( A1 A111)

1/ 2

2
A11 = T1 A1 , C2 = (A1 )T (A1 ) A11
(3) Subsequent vectors in the basis are then constructed
recursively:
n +1 = Cn +1( A n Ann n Ann 1 n 1)

2 2
Cn +1 = (A n )T (A n ) Ann
Ann 1

1/ 2

Computational Electronics

13

 The real utility of the Lanczos method is when many, but bot all,
of the eigenvalues of a large matrix are required. Suppose that
one is interested in the 10 lowest eigenvalues of a matrix of
dimension 1000. The procedure is then the following:
(1) Generate some number of states in a basis larger than the
number of eigenvalues being sought
(2) A linear combination of these eigenvectors is then used in
constructing a new basis of dimension 25
(3) The continued procedure of:
-> generating a limited basis,
-> diagonalizing the tridiagonal matrix
-> using the normalized sum of the lowest eigenvectors as
the first vector in the next basis
converges to the required eigenvalues and eigenvectors.
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(F) Numerov Algorithm note on the integration of the SWE

There is particularly simple and efficient method for integrating
second-order differential equations called Numerov or Cowlings
method, based on the idea sketched below:
i 1 2 i + i +1
2
= i + i
12
2
k 2 i 1 2 k 2 i + k 2 i +1
2 2 2
=
k 2 =
x 2 x 2 x 2
2
2
2

52 2

1 + k 2
1
+ 1 + k 2
2
k
=0

12 i +1 i +1
12 i i 12 i 1 i 1

) ( )

( ) ( )

Solving the linear system of equations for either i-1 or i+1 then
provides a recursion relation for integrating either forward or
backward
Computational Electronics

14

(G) 2D and 3D Eigenvalue Solvers

When solving 2D eigenvalue problems, one can transform the
matrix to tri-diagonal form by using either the Householder
method, Lanczos iteration or Rayleigh quotient iteration method
(S.E. Laux, and F. Stern, Appl. Phys. Lett. 49, pp. 91, 1986).
For 3D problems, the best eigenvalue solvers of large and
sparce matrices, based on Implicitly Restarted Arnoldi Method,
can be found in the publicly available software package
ARPACK:
-> the codes are available by anonymous ftp from
ftp.caam.rice.edu
-> or by connecting directly to the URL
http://www.caam.rice.edu/software/ARPACK
Computational Electronics

1.5 Open Systems

To calculate the conduction-band
edge of the RTD structure, one
needs to solve self-consistently
the Poisson equation:
e
2 = (ND N A n )

and the 1D Schrdinger equation:

h 2 2
+ Ec ( x )( x ) = E( x )
2m x 2

2
2
2m

+ 2 [E Ec ( x )]( x ) = 0 2 + k x2 ( x )( x ) = 0
2
x
x
h

Computational Electronics

15

 For a 1D domain limited to x[0,L], the SWE discretized on a

uniform grid, with mesh size is:

i 1 2 i + i +1 2
+ ki i = 0
2
The traveling wave at a specified energy is assumed to be of a
plane-wave type of the form:

( x ) = A( x ) exp[ jxk ( x )]
For a traveling wave that enters the open system at x=0, the
procedure is the following one:
(1) one sets A(L)=1 at the output boundary to get that:

N = exp( jkN L )

N +1 = exp[ jkN (L + )] = N exp( jkN )

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(2) The next step is to calculate the wavefunction for i=0,1,,

N-1:

i 1 = 2 2ki2 i i +1
(3) For i=0, one has that:
0 = I0 + R0 ; 1 = I0 exp( jk0 ) + R0 exp( jk0 )

exp( jk0 ) 1
I0 = 0
i 2 sin( jk0 )

The procedure for inflow from the right boundary is identical:

2m2
i +1 = 2 + 2 (Vi E ) i i 1
h

and is started assuming 0 = 1 and 1 = exp( jk0 ).

Computational Electronics

16

 To find the total wavefunction from the renormalized results of

the two recursions steps (from the left and from the right), one
needs to specify the INJECTION conditions:
+ dk

n( x ) =

x n(k ) where
x
2

n(kx ) =

E ECL Ex

ln1+ exp F

kBT
h2

Once the wavefunction is determined, one can proceed with the

calculation of the current through the structure:

J(x) =

( k j )
* ( k j )

eh
(k j )
n( k j ) * ( k j )
k
2m k
x
x

The electron density is then given by:

n( x ) = 21 n( k j ) * (k j ) (k j )k
kj

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2. The effective potential approach

2.1 Madelung and Bohms Reformulation of QM

The hydrodynamic formulation is initiated by substituting the wavefunction into the time-dependent SWE:

= ReiS / h , R = n =

h2 2
+ V = ih
2m
t

The resultant real and imaginary parts give:

(r, t )

1
+ S = 0; (r, t ) = R(r, t )2 ; v = S/m
t

m
S(r, t )
1
2
(S ) + V (r, t ) + Q(, r, t ); Hamilton Jacobi eq.
=
( 2)
t
2m

(1)

Q(, r, t ) =
m

h2 1 2
h 2 1 / 2 2 1 / 2
R=

2m R
2m

dv
= (V + Q ) = fc + fq
dt
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17

2.2 Other Quantum Potential Formulations

An alternate form of the quantum potential has been proposed by

Iafrate, Grubin and Ferry, and is based on moments of the WignerBoltzmann equation:

VQ =

h 2 2 (ln n )
8m x 2

Wigner potential or densitygradient correction

Ferry and Zhou derived a form for a smooth quantum potential based

on the effective classical partition function of Feynman and Kleinert. The

Feynman and Kleinert idea is as follows:
(a) Calculate the smeared version of the potential V(x) as follows:

Va 2 ( x) =

dx

(2a )

2 1/ 2

exp 2 ( x x)2 V ( x)
2a

(b) Introduce a second parameter and form the auxiliary potential:

1 sinh( / 2) 2 2
~
W ( x, a 2 , ) = ln

a + Va 2 ( x)

/ 2
2
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(c) The minimization with respect to and the minimization with

respect to a2 then give:

a2 =

1

coth
1
2 2

2

and

2 ( x0 ) = 2

a 2

Va 2 (x0 )

Gardner and Ringhofer derived a smooth quantum potential for

hydrodynamic modeling that is valid to all orders of h2, that involves

smoothing integration of the classical potential over space and
temperature:

2m
d 3 x

2
0
( )( + )h

2m
2
exp
(
x

x
)

V (x)
2
( )( + )h

d 2

V (, x) =

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18

2.3 The Effective Potential Approach due to Ferry

In principle, the effective role of the potential can be rewritten in terms of the
non-local density as (Ferry et al.1):
Built-in potential
for triangular potential approximation.

V = drV (r ) ni (r)
i

r r2
(r ri )
~ drV (r ) dr exp

2
i

r r 2

~ dr(r ri ) dr V (r ) exp

2
i

~ dr (r ri )Veff (r)

Effective potential
approximation

Quantization
energy

Set back of charge -quantum capacitance

effects

Smoothed,
effective potential

Classical density

D. K. Ferry, Superlatt. Microstruc. 27, 59 (2000); VLSI

Design, in press.

Computational Electronics

The connection of Ferrys Approach to the Bohm Potential is

given below:
Veff ( x ) =

1
2

V ( x + )e

2 / 2 2

2 2
V 2 2V
+ ... e / 2 d .
+
V ( x ) +
2
2 x
x
2

2
V
Veff ( x) = V ( x) + 2 2 + ....
In semiconductors, typically the
x
dependence of the density upon the
2
2 2 ln( n / n 0 )
potential is as a factor exp(-V)
Veff ( x) = V ( x )
+ ...

x 2

= V (x)

2 2 2 n
+ ....
2
n x

Q=

2
h2
2m*

Within a factor of 2, the second

term is now recognized as the
density gradient term, but is more
commonly known as the Bohm
potential

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2 10

13

1.5 10

13

1 10

13

5 10

12

0 10

(a)

1e17 - classical
1e17 - SCHRED
1e17 - Effective Potential
1e18 - classical
1e18 - SCHRED
1e18 - Effective Potential

Inversion charge density N [cm -2]

(1) Validation of the approach on the example of a MOS

capacitor with tox = 6 nm sheet density results:

1.0

2.0

3.0

4.0

5.0

Gate voltage V [V]

g

The Gaussian fitting parameter a0 = 0.5 nm.

Computational Electronics

(2) Validation of the approach on the example of a MOS capacitor

with tox = 6 nm results for the average carrier displacement:

Average distance [nm]

4
3.5

(b)

1e17 - classical
1e17 - SCHRED
1e17 - Effective Potential
1e18 - classical
1e18 - SCHRED
1e18 - Effective Potential

3
2.5
2
1.5
1
0.5
0
1.0

2.0

3.0

Gate voltage V

4.0
g

5.0

[V]

The Gaussian fitting parameter a0 = 0.5 nm.

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2.4 Simulation examples that utilize the effective potential

approach
(A) Simulation of a 50 nm MOSFET Device

Device specification:
gate

source

N+

SiO2

drain

N+

channel
p-type substrate

Oxide thickness = 2 nm
Channel length = 50 nm
Channel width = 0.8 m
Junction depth = 36 nm
Substrate doping:
NA=1018 cm -3
Doping of the source-drain
regions:
ND = 1019 cm -3

Computational Electronics

(1) Conduction Band Profile

Energy [eV]

Distance [nm]

VG = VD = 1 V

source

drain

Distance [nm]

Without Effective
Potential Veff

With the Effective

Potential Veff

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(2) Electric field profile

Distance [nm]

Distance [nm]

Ex field [V/cm]

source

drain

source

Ey field [V/cm]

drain

Distance [nm]

Distance [nm]

Negative electric field

responsible for charge
setback from the interface

With Veff

Without Veff

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(3) Carrier density and average distance

Applied
Appliedbias:
bias: VVGG==11VV
20

10

13

V =0.4 V, without V
D

Average distance [nm]

-2

Sheet density [cm ]

Electron sheet density reduction

due to quantum-mechanical band-gap
widening effect

10

50

100

Distance [nm]

eff

eff

V =1 V, with V
D

10

eff

50

60

70

80

90

100

110

Distance [nm]

Without the effective potential

With the effective potential
0

V =1 V, without V

0
40

12

eff

V =0.4 V, with V

15

150

Additional 2-3 nm charge set-back

from the interface due to quantummechanical space-quantization effect

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(4) Transfer and output characteristics

The observed threshold voltage shift

Drain current I [mA/m]

0.4
without effective potential
with the effective potential

0.35

is mainly due to the degradation of

the device transconductance and is
not due to mobility degradation in the
channel.

0.3
0.25
0.2

The shift in the threshold voltage

0.15
0.1

leads to a reduction in the on-state

current.

0.05
0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

Gate voltage V [V]

G

1.6

without Veff
with Veff

2x107

Drain current I D [mA/m]

Velocity [cm/s]

2.5x10

V =1V
G

VD = 1 V

1.5x10

1x10

5x10

50

100

150

1.4
1.2
1
0.8
VG=1.0 - without Veff

0.6

VG=1.2 - without Veff

0.4

V =1.0 - with V
G

0.2
0

Distance [nm]

eff

VG=1.2 - with Veff

0
0.2

0.4

0.6

Drain voltage V

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0.8
D

1.2

[V]

(B) Simulation of a 250 nm FIBMOS device

Source and drain length

50 nm

Source and drain junction depth

36 nm

Gate length

250 nm

Device width



Bulk depth

400 nm

Oxide thickness

5 nm

Source and drain doping

1019 cm-3

Substrate doping

1016 cm-3

Implant doping

1.61018 cm-

Substrate doping

1016 cm-3

Implant length

70 nm

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(1) Concentration of electrons in the channel

Average electron displacement from the interface and the total channel
width increase when quantum effects are included!

Computational Electronics

(2) Sheet electron density

When Quantum effects are included:

sheet density is reduced

inversion more difficult to achieve
threshold voltage is increased

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(3) Energy and velocity along the channel

Average energy increases and velocity decreases when quantum

effects are included.
Prominent velocity overshoot evidence of non-stationary transport.
Computational Electronics

(4) Device transfer and output characteristics

With quantum effects:

Drive current is lowered

Threshold voltage is higher
Transconductance is degraded

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(C) Simulation of a SOI Device Structure

Experimental data1:

Gate oxide
(34nm thick)

Threshold voltage [V]

Gate

Thin SOI
layer (7nm)

Channel width [nm]

n+

pn+

Simulate this structure using full

3D Poisson solver coupled with 2D

Schrdinger solver.

Do the same calculation with

effective potential

Buried Oxide
Substrate (400nm)

Channel (~10nm wide)

1 Majima,

Ishikuro, Hiramoto, IEEE

El. Dev. Lett. 21, 396 (2000).

Computational Electronics

(1) Proof of concept for 2D quantization

Approach 1:
Solve the 2D Schrdinger equation

2
2

h2 2
h

+ V ( x, y, z) j ( x, y, z) = E j ( x ) j ( x, y, z)
2m y 2 2m y 2

y
z

where the electron density is given by:

3

n( x, y , z) = 2 N j ( x ) j ( x, y , z) ; N j ( x ) =
=1 j

E (x) E
1
j
F
2m x k BT F1 / 2
h
k BT

Approach 2:
Use the effective potential approach to obtain the line
electron density.
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(2) Simulation results for a quantum wire

Line density [1/cm]

1.6x107

1.2x10

15 nm - Effective potential
15 nm - 2D Schrodinger
10 nm - Effective Potential
10 nm - 2D Schrodinger
7 nm - Effective Potential
7 nm - 2D Schrodinger

8x106

4x106

0.5

1.5

Gate Voltage V

2.5

[V]

Excellent agreement is observed between the two approaches when

using the theoretical value for the Gaussian smoothing parameter of
0.64 nm.
Computational Electronics

2.5 Conclusions regarding the use of the effective

potential approach

The effective potential approach in many cases allows for a

quite accurate approximation of the quantization effects in real
semiconductor devices

The numerical cost of including the effective potential is low

more bang for the buck

Some challenges remain, however:

Model valid within the random phase approximation.

It is still quasi-local, so it does not allow proper treatment
phase interference effects

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