Sunday, October 28, 2001 IEEE-NAN0 2001

S1.l Nanomagnetics I (Special session)

Magnetic Field Dependence of Electron Energy States in 3D Nano-Scopic

Quantum Rings
C. P. Lee2, Cheng Feng Shih2,S. M. Sze*’2,and 0. Tretyak3
Yiming Li’,*,0. Voskob~ynikov~’~,
‘National Nano Device Laboratories, Hsinchu 300, Taiwan
’Department of Electi-onics Engineering, National Chiao Tung Universicv, Hsinchu 300, Taiwan
jKiev Tarus Shevchenko Universitv, 64 Volodvmirska St., 01033, Kiev, Ukraine
Mailing Address: P.O. Box 25-178, Hinchu city, Hsinchu 300, Taiwan; Email: .vinli@cc.nctu.edir.tM.

Abstract flux and unusual excitation properties in such non-

We study theoretically the electron energy states for
realistic models in 3D nano-scopic semiconductor
quantum rings. The effective one-band Hamiltonian
approximation and the Ben Daniel-Duke boundary
conditions are considered simultaneously in the model
formulation. The proposed model problem is solved
numerically by using central difference scheme with
non-uniform meshing technique, shifted and balanced
QR algorithm, and inverse iteration method. It is found
that calculation results strongly depend on the radial
cross shapes of InAs/GaAs quantum rings. The
dependence of energy states on an external magnetic
field for 3D nano-scopic quantum ring indicates there
is a significant difference among those reported results
with simplified 1D or 2D approaches in literature.
Simulation results demonstrate very good consistence
with the experimental data.
1. Introduction
Recent advance in nano-scopic semiconductor
structure fabrication has allowed us to construct nano-
scopic systems with a wide range of geometries
including nano-scopic InGaAs quantum rings [ 1-71.
Electron quantum confinement effects have been
received great interests recently and they are now being
under more extensive investigations in, such as
quantum wells, wires, and dots [8-111 simultaneously.
Although micro-scopic and meso-scopic metallic, and
semiconductor quantum rings have been received a
considerable attention in recent years, the development
in semiconductor nano-scopic ring fabrication bridges
the gap between quantum dots and meso-scopic ring
structures. The possibility of trapping a single magnetic
* Corresponding author. Yiming Li is with the
Microelectronics and Information Systems Research Center,
National Chiao Tung University, Hsinchu, 300, Taiwan. Tel.:
+886-3-5712121 ext. 52974; fax: +886-3-5750440.
simply connected quantum structure systems determine
their important interests to nano-scopic semiconductor
quantum ring.
Most of theoretical quantum ring models so far are
only assuming electrons move in a 2D plane confined
by a parabolic potential (see for instance [I] and
references therein). Unfortunately, those reported
models above do not consider at least two important
properties of semiconductor quantum ring: (1) effect of
the inner radius of the ring, and (2) the finite hard wall
confinement potential. In this work, we propose a more
complete theoretical description for electron and hole
energy states in nano-rings. It leads to a 3D nonlinear
model problem and is solved with full numerical
approach.
In this study, based on the effective 3D one band
Hamiltonian, the energy (non-parabolic) and position
dependent quasi-particle effective mass approximation,
the finite hard wall confinement potential, and the Ben
Daniel-Duke boundary conditions, the model is
formulated for realistic 3D InAs/GaAs semiconductor
quantum rings. To solve the multi-dimensional
nonlinear Schrodinger equation, we present a nonlinear
iterative scheme to compute the final “self-consistent”
solution of the problem. In each iterative loop, the
eigenvalue and eigenhnction of the Schrodinger
equation are obtained with the central difference
method [12, 131, shifted and balanced QR algorithm
[14-161, and inverse iteration method [16, 171.
We find a significant difference between our 3D
results and those results that are from a simplified 2D
(or 1D) calculation. In contrast to those conventional
simple calculations, our approach describe well-known
non-periodic Aharonov-Bohm oscillations for nano-
scopic semiconductor quantum ring successfully. This
paper is organized as follows. Sec. 2 introduces the
theoretical model for the three-dimensional nano-
scopic semiconductor quantum rings. The proposed
nonlinear iterative method and computer simulation
techniques are introduced in Sec.3. In Sec. 4 we
describe the calculation results and discussion. Sec. 5
draws the conclusion.

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S1.l Nanomagnetics I (Special session)

2. Three-Dimensional Modeling of the the Pauli matrixes, mo and e are the free electron
Semiconductor Quantum Rings elementary mass and charge.
From integration of the Shrodinger equation with
We consider semiconductor quantum rings with the Hamiltonian ( 1) along direction perpendicular to the
hard-wall confinement potential that is induced by a interface (r,) of materials, we obtain the following spin
discontinuity of conduction band edge of the system dependent Ben Daniel-Duke boundary conditions for
components. This approach is commonly used to the electron wave function Y(r) between different
calculate electron energy levels in quantum structure materials [ 181
heterostructures [ 181. With this approach, we solve 3D
nonlinear Shrodinger equation directly without any
additional simplifications and approximations. It is an
important point and should be considered that the
approximations . of material basic parameters in the
study of nano-scopic semiconductor quantum rings.
For 3D semiconductor quantum structures in a
magnetic field B, the approximated effective electron where rs denotes the position of the system interface.
one band Hamiltonian is as follows
Z

t
where

l7, = -iAvr + eA(r) (2)

stands for the electron momentum vector, Vr is the

spatial gradient, A(r) is the vector potential, and /
magnetic field
X
B = Curl A.

The m(E, r) and g(E, r) are energy and position

(3)
i
dependent electron effective mass

1 2

+ 1
E - Eg(r) - V(r) + A(r)

and Lande factor

I (4)

X
)Y

Fig. 1. Schematic diagram for semiconductor quantum

ring structures. Two different shapes quantum
ring, one is ellipsoid shape 3D quantum ring
g(E,r) = 2{ 1 - 2 (above) and the other is rectangular shape 3D
m(E, r) 3(E + E , (r)) + 2A(r) quantum ring (below).

respectively. In above Eqs., V(r) is the confinement
potential, E , (r) and A(r) are the position dependent
band gap and spin-orbit splitting in the valence band, p
is the momentum matrix element, (r is the vector of
For quantum systems with sharp discontinuity of the
conduction band edge between the inner region Of the
ring (material 1) and environmental crystal matrix
(material 2), the hard-wall confinement potential can
be presented as follows

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S1.l Nanomagnetics I (Special session)
0,rc 1
V(r) = (7)
V o , r e 2.
The Vo in Eq. (7) stands for the band offset. We
consider a torus shaped quantum ring, which is
generated by rotation of a generating contour about z-
axis. When the magnetic field is directed along z-axis,
we can treat the problem in cylindrical
coordinates ( p , @ , z ) .The generating contour, as shown
in Fig. 1, can be chosen as a rectangle [ 191 or ellipse.
From the fabrication point of view, the ellipsoidal
shape is most realistic structure [I]. We compare for
the first time the simulation results for these two
different structures in this work. The original location
of the quantum system is lying at the center of the ring.
On viewing the fact that quantum ring systems are
cylindrical symmetry, the wave function can be
represented as
where / = 0,+1,+2;.. is the orbital quantum number.
We note the effective mass, Lande factor as well as
confinement potential are coordinate dependent and the
original model remains a two-dimensional problem in
( p ,z ) coordinates
where p and z belong to region of material 1,
similarly and
where p and z belong to region of material 2. The s in
Eqs. (9) and (10) refers to the orientation of the
electron spin along z-axis and Sr is given by
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eB
Sr;(E)= -. (1 1)
m; ( E )
The boundary conditions between the material 1 and
material 2 can be written as the following:
where z = , f s ( p )and
where z = f ,(p) presents the contour of the cross
section of quantum ring structures on the { p , z } plane.
The ring structures are generated by the rotation of this
contour around the z-axis.
3. Computer Simulation Technique
The electron effective mass and Lande factor in this
model are spatial and energy dependent functions, so it
makes the Shrodinger equation itself and the boundary
conditions are nonlinear in energy.
To obtain a “self-consistent” solution of the model,
we propose here a nonlinear iterative algorithm as
shown in Fig. 2 . The feedback nonlinear iteration
scheme is: (a) Set an initial energy Eo, (b) Compute
effective mass m, (c) Compute Lande factor g, (d)
Solve Schrodinger equation with boundary conditions
for energy E, (e) Back to step (b). The iteration loops
will be terminated when a specified stopping criterion
on energy is reached.
This novel nonlinear iterative scheme has been
implemented and tested successfully in semiconductor
quantum ring simulation. To solve the Schrodinger
equation in step (d) a finite difference method with
nonuniform mesh [12, 131, balanced and shifted QR
algorithm [ 14-161, and inverse iteration technique [ 16,
171 are applied in this work. The discretized
Shrodinger equation with its boundary conditions leads
to the eigenvalue problem
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IEEE-NAN0 2001
where A is the matrix rising from the discretized
Shrodinger equation as well as its boundary conditions,
X and A are the corresponding eigenvectors (wave
functions) and the eigenvalues (energy states) of the
matrix A , respectively. A shifted and balanced QR
method is applied to compute the eigenvalues of the
matrix A . The matrix A , in general, is a non symmetric
and large sparse matrix, the eigenvalues of such matrix
can be very sensitive to small changes in the matrix
elements. In order to reduce the sensitivity of
eigenvalues, we perform a balancing algorithm [ 161 to
matrix A . Then the next strategy for finding the
eigenvalue of the balanced matrix A is transferring it
into a simpler form, Hessenberg form, with a sequence
of Householder transformations. The eigenvalues of the
Hessenberg matrix are directly computed with QR
method [14-161.
-
Set initial energy
Compute rn(E,v)
I quantum ring simulation.
Update newer energy
1 Compute
wave function
Fig. 2. A nonlinear iterative solution procedure for
semiconductor quantum ring simulation.
When the eigenvalues are found, we solve the
corresponding eigenvectors with the inverse iteration
method [16, 171. The fundamental idea of this inverse
iteration method is to solve the linear system
where b is a trial vector and 5 is one of the computed
eigenvalues of matrix A . The solution y is right the
candidate eigenvector corresponding to 5 .
0-7803-7215-8/01/$10.0002001 IEEE.
Sunday, October 28, 2001
S1.l Nanornagnetics I (Special session)
As shown in Fig. 3, for a typical 3D InAs/GaAs
quantum ring simulation, the achieved convergence
property demonstrates the proposed nonlinear iterative
method is an efficient and robust solution methodology,
and it converges monotonically. A strict convergence
criterion on energy (e.g., the maximum norm error is
less than lo'* eV) is reached by taking only 9-10
feedback nonlinear iterations.
-
i5 le-3 -
c
gE le4 -
le-5 -
b
C le-6 -
E' le-7 -
2 lea -
3
le-10
0 1 2 3 4 5 6 7 8 9 10 11
Number of iterations
Fig. 3. A convergence behavior of the proposed
nonlinear iterative scheme for semiconductor
4. Calculation Results and Discussion
In this section, we focus the discussions on our
simulation results for InAs/GaAs quantum rings with
the material parameters. For InAs, the energy gap E l , is
0.42 eV, A I is 0.38 eV, m l ( 0 )= 0.024in0. For GaAs we
choose: E?,-= 1.52 eV, A? = 0.34 eV, mI(0) = 0.067mo.
The band offset parameter is taken as V ,= 0.77 eV.
Here we present our calculation results for a
quantum ring with height H = 2.0 nm and radial width
AR = 20.0 nm. Firstly, we compare the calculated
ground state energy for various quantum rings at zero
external magnetic field B with the same material
parameters and sizes. The ground state energies are
computed with three different models: (a) a simple 2D
model (so-called adiabatic approach) [19], (b) a 3D
model with rectangular shape quantum ring [20]; (c) a
3D model with ellipsoid shape quantum ring.
Fig. 4 shows the ground energy state dependence on
the inner radius ( R , ) of the ring. It is clearly that we can
see that there is a large discrepancy between these two-
and three- dimensional approaches. The difference in
energy is drastically increased when the ring size is
decreased. This is a direct result that the effective
confinement increases from approach (a) to (c). To
model the energy states for nano-scopic semiconductor
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Sunday, October 28,2001 IEEE-NAN0 2001
Sl.l Nanomagnetics I (Special session)

quantum rings, our calculation results suggest it is
necessary to choose a proper 3D quantum ring
simulation and the ring shape. The most realistic ring
shape from the fabrication point of view is the 3D
ellipsoid shape model [l].
This transition is related to the persistent current in
the ring structure and the Aharonov-Bohm oscillations.
Furthermore, in 3D nano-scopic semiconductor
quantum ring the crossing point between I = 0 and I = -
1 states occurs where a typical applied magnetic flux

392
-- - - e Qc = x ( R , + M ) ’ B - 0.65Q0
3D ellipsoidal

390 1 is substantially larger than Qo / 2 ( Qo is the quantum

5- 388 of magnetic flux). The commonly quoted Qo/ 2 value
- - follows from elementary one- and two-dimensional
3D rectangular descriptions [21]. In addition, it follows from Fig. 5
that the oscillations are non-periodic and do not obey
the following well-known rule for one-dimensional

382
380
t model:

20 40 60 80 100 120 140 160 180 200 220 Qc /a”= 11,

R, (A0)
Fig. 4. Quantum ring ground state energy with
different simulation models. It shows the
relationship between energy and inner
radius of the ring.
We further investigate the electron energy state
dependence on an external magnetic field B as it is
presented in Fig. 5. The magnetic field can induce a
transition between configurations with the lowest
electronic energy state corresponds to the electron
angular momentum 1 = 0 and spin cr = +1/2, and the
lowest electronic energy state corresponds to the
electron angular momentum I = -1 and spin (r = +1/2
(see Fig. 5).
380
0 1 2 3 4 5 6 7
B (T)
Fig. 5. The electron energy state dependence on an
external magnetic field B.
where n is an integer number. The calculation results
presented in this work are in a good agreement with
experimental data [ l , 211. It also demonstrates the
importance of the three-dimensional model and
simulation in the characteristics and physics of nano-
scopic semiconductor quantum rings.
5. Conclusion
In this work we have calculated single electron
energy states for a realistic three-dimensional model of
InAs/GaAs quantum rings with ellipsoid shape. The 3D
model has been solved numerically with our proposed
nonlinear iterative solution techniques successfully.
The simulation results demonstrate a good consistence
with experimental measurement and also have been
compared comprehensively with those simplified
models, such as 1D and 2D models, or 3D model with
non-realistic rectangular shape assumption to show the
necessity of the realistic 3D model.
To formulate the theoretical model, we use the
effective three-dimensional one band Hamiltonian, the
energy (non-parabolic) and position dependent quasi-
particle effective mass approximation, and the Ben
Daniel-Duke boundary conditions with the finite hard
wall confinement potential. In the calculation of the
final “self-consistent” solution of the model, a novel
nonlinear iterative scheme has been proposed and
8 9 10 implemented successfully in quantum ring simulation.
The energy states and wave functions are found by
using the central finite difference with non-uniform
meshing rule, a shifted and balanced QR algorithm,
and inverse iteration method.

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IEEE-NAN0 2001
We have found that there is a big discrepancy among
our results and those results follow from the simplified
1D or 2D calculations. In contrast to those simple
calculations the proposed 3D approach and simulation
results presented here describe the well-known non-
periodic Aharonov-Bohm oscillations come from
experimental measurement for nano-scopic quantum
rings successfully.
Finally, we would like to point out that the 3D model,
solution techniques, and calculation results presented
here can be used as a starting point for further
theoretical investigations of the energy states in nano-
scopic semiconductor quantum rings. The multi-
dimensional nonlinear Schrodinger equation combined
with the self-consistent potential and the multi-band
approaches also should be further considered to make
more proper quantitative calculations in the study of
nano-scopic semiconductor quantum rings.
Acknowledgments
This work was supported in part by the National
Science Council of Taiwan under NSC contract
number NSC89-22 18-E009-055.
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