Computer Program for Analysis and Design of
Nanostructured Semiconductor Devices
l2 12
Roberto Yuj i Tanaka , , Angelo Passaro , , Nancy Mieko Abe
and Gustavo Soares Vieira ,
'Applied Physics Division, Instituto de Estudos Avanyados - IEAv, Sao Jose dos Campos, Brazil
2
Space Science and Technology Graduate Program, Instituto Tecnol6gico de Aeromiutica - ITA, Sao Jose dos Campos, Brazil
3Faculty of Engineering, Universidade Estadual Paulista - UNESP, GuaratingueUl, Brazil
roberto@ieav.cta.br, angelo@ieav.cta.br
Abstract-This work presents the recent improvements in a
computer program created to assist the design and analysis of
quantum well, wire, and dot nanostructured semiconductor­
based devices. The list of added features includes the calculation
of heavy hole, light hole and split-off energy bands, dark current,
photocurrent, and absorption spectrum. Additionally, the
computer program allows self-consistent computation and can
take into account the energy band non-parabolic effects in the
effective mass approximation.
Keywords-quantum wells; quantum dots; finite element
methods; nanotechnology; computer aided engineering; software
development.
I. INTRODUCTION
Nowadays, several electronics devices employ
semiconductor quantum wells (QW), quantum wires, and
quantum dots (QD) nanostructures. These nanostructures are
being used in devices such as infrared sensors [1], lasers [2],
and solar cells [3]. There is a large number of recent
publications regarding the solar cells with focus on using
quantum wells and dots to enhance efficiency of photovoltaic
devices with intermediate band [4], a promising concept that
could lead, in the future, to a compact, radiation hard, high
efficient solar cells [5]. Infrared photodetectors based on
quantum wells are already being used, with success, in space
environment [6]. But, at present, a great attention is given to
QD infrared detectors, which present some theoretical
advantages over the QW based devices, such as absorption
indifferent to incident direction of light and lower dark currents
due to the tridimensional confinement of the electron
wavefunction [7].
In this context, a computational tool has been developed
intended to aid the design and analysis of devices based on
quantum wells, wires and dots [8]. The tool allows solving the
governing equations of the phenomena involved in the study of
these kinds of semiconductor nanostructures and computing
some parameters such as dark current, photocurrent and
absorbance. These characteristics are dependent on a fme
adjustment of both the material composition and thickness of
each layer that compound the detector structure. The tool
employs the effective mass approximation and solve the self-
This work has been supported by INCT-DISSE, by CNPq/AEB , grant n.
559908/2010-5, and by CNPq, grants 310578/2012-4 (AP), 310509/2012-2
(GSV), 381329/2011-9 (LKS), and 180248/2012-0 (DMP).
978-1-4799-1397-8/13/$31.00 ©2013 IEEE
\ Lucas Kriesel Sperotto1,2, Diogo de Moura Pedrosol,3
l2
consistent Poisson-SchrOdinger equation using the Finite
Element Method (FEM) [9]-[10].
The tool has already been used in some previous works
such as an optimization of multiple quantum well with the
genetic algorithm [11] and a study of a magnetic field induced
'memory effect' in a weakly coupled multi-quantum well
structure [12].
In this work, the improvements implemented in this
program regarding the previous one [8] are describe. The new
features include the calculation of heavy hole, light hole and
split-off energy bands, dark current, photocurrent, and
absorption spectrum, effective mass dependent of energy in
order to take into account the energy band non-parabolic
effects [13]. Concerning the self-consistent Poisson­
Schrodinger calculation convergence, a new technique was
adopted and presents a very good performance mainly in the
study of complex devices. We also present some results
obtained with the new computational tool compared to
experimental data.
II. THE COMPUTER CODE
The computer code presented in this work is part of an
effort to develop a multiphysics computer program, named
LEVSOFT [6]-[9]. The module developed for the analysis of
quantum wells based nanostructures is named QWS, presently
in version 4.5.
The QWS is a cross-platform program written in object
oriented C++ language. The Qt library [14] is used to build its
graphical user interface. The core of the program that build and
solve the eigenvalue problem using the FEM, presented in the
Mathematical Formulation section, was constructed using the
sdk-Ievsoft library also developed in lEAv.
QWS allows the defmition of the parameters of a QW, such
as, the thickness and the sequence of the material layers that
compound the device, and it computes both the effective mass
and the potential of confmement of the conduction band of
each layer. The parameters necessary to compute material
properties, including ternary and quaternary alloys were
obtained from [15]. Alternatively, users can enter their own
parameters. QWS allows computing a set of eigenenergies and
eigenstates associated to the QW and computing the oscillator model by rotating the planar model around the axis. This
strain, the probability of absorbing incident radiation between module will allow the user create these nanostructures and
two energy levels of the QW. The QWS graphical user analyze the results in a way analogous to the QWS. In the near
interface, Fig. 1, was remodeled in order to accommodate the future, the QWS will be linked to this new module.
new features and also to make easier the user interaction with
The calculation core of QWS utilize the effective mass
the program. Fig. 2 shows the self-consistent result window of
approximation, one of the most used methods in semiconductor
a single quantum well device with applied bias.
physics to describe the electron and hole behavior in crystalline
As mentioned before, the heavy hole, light hole and split­ solids [15]. For energies of states near the bottom of the
off hole energy bands computation were added to the QWS conduction band or near the top of the valence band, the
features. effective mass is approximated by a scalar m* given by [15]:
The absorbance spectrum was implemented according to
[16]:
m
'
=
[ ] -I
2
n2 d E
de
(3)

where E
is the energy and k is the wave vector. In some
problems, such as the absorbance in quantum well
photodetectors, it is necessary to calculate states whose
where <l> =
(E". -E" -nO))2 +r2 ' n and n' are the ground state
energies are in the region where the parabolic approximation is
no longer valid. In this case, a correction in the effective mass
and the last confined state index, respectively, is the Fermi EF is needed in order to take into account the non-parabolicity of
energy, En
is the n-th energy state value, ks is the Boltzmann's the energy band. This will be further described in the following
section.

-
constant, T is the temperature, n is the reduced Planck constant,
(j) is the angular frequency, 11 is the material refraction index, r

is the half-width at half-maximum (HWHM) of a normalized t:-:-:- .... Chal'll' Distribution Electron

I
( l//"in"V
Lorentzian andfnn' is the oscillator strength (2) given by:

/,,,,
=

m rna, (�_ E ) f
II 1/' n
1//".
J
2
(2)
_n�tL_.� �
...., . ...
, -lOII . '_
�

·- JCl,O A.

� QWSv45· E:JTesVC�Ie1 c;;;:)"'� Convergence

]_ Pj
___
File Tools Resutn Options Help

""""'CO",U" SUb-bands

� SiZ.e(.A,)

.B
otenl al Doping Dopant Bind. EnectiVe �Electron Heavynole
0' La�er!.4alerial
Eneror{eV) Conc.(cm-3) Eneroy(eV) Mass

l lA1o�3411)'\S 0 Loghthole Split off

300 0 262365 0 0 0,090· ·

:;! 2 GaAs LJ
. �Electron nonilar.lbolceffect;;.temass
200 () le�18 0.004 0.066

3A1oJOG�oor'S 0.262365 0 0 0.090 . Operation Parameters

-
EJectn::field H"'
OOO
...--- v, =

TelTlleratureO

PeI'iodicStnJcture

��urrberofperiQ.ds 1C----"
Fig. 2. QWS self-consistent calculation graphical user interface.

tl

.
D III. MATHEMATICAL FORMULATIONS
� P.ojectloadotd:E:/To:stfC el Harr*oman expanSlOfl
Using the effective mass approximation, the confmed states
@ Ft1it1! element method
FilteElementOptions
in nanostructured semiconductors could be calculated solving
SWerOptJ OOs the time-independent SchrOdinger equation, given by:
I $chrodilger/PoQan Sefton_tntOptions I

(4)
Fig. 1. QWS main graphical user interface.
where, V is the potential, 1// is the wavefunction, m
o
is the
Dark current [17] and photocurrent calculations were also
added to QWS. It is possible to evaluate the dark current electron rest mass and m'(r,E) is the effective mass
components due to the thermionic emission [18], the thermally dependent of energy, given by [13]:
assisted tunneling [19] and the sequential tunneling [18]. The
photocurrent was modeled following [20].
'(r,E)- '(r {l- [(V(r)-E)]
'L Eg{r)
A quantum wire and quantum dot module is under
m -m
] (5)
development. The first structure is modeled with 2D-planar
FEM and the other with a 2D-axial FEM, generating a 3D
 �: VT in,V{NT Y V{NT }dQT �T Y
where Eg is the band gap of the semiconductor material that is
dependent of the nonparabolicity parameter y, calculated by: +

2m ET
mo g

(6) V T fnr {NT Y {NT }dQT �T Y

+

(10)

Changing the non-parabolic effective mass (5) in (4) and

= L {NT Y {NT }dQT�T Y
E
y
applying the fIrst-order Taylor series expansion in the
+ �fi2 i V{NT Y V{NT }dQT �T Y
[( (r)- )]
1- V
E
-I
n'
Eg(r)
expression [ ] results: 2m m o ET
g

Here T, { . }, and { . } T denote a transpose, a row vector,

and a colunm vector, respectively. Equation (10) could be

_ �
2
V{ m
.
1
(r )mo
( 1+
[(V(r) )] VIj/(r
-
Eg r ()
E
) )} (7)
written in matrix format given by:

V(r};I(r) Ij/(r)
+
(11)
= E

where
Manipulating algebraically the terms in (7) results (8). In
this work, the FEM is used to solve (8).

The dependent variables and, when necessary, theirs

derivatives are calculated in the nodal points which, in the
simplest case, fall together with the element vertices. For
Schrodinger equation, the dependent variable is the wave IV. RESULTS
function. Inside each element, T , the wave function is
expanded in terms of a set of base functions, N;: In this section, three cases will be used to evaluate the
precision and accuracy of the implementation of the non­
parabolic effect in QWS. The fIrst one from an article
Ij/' IN'; Ij/'; ,
=

i=!
where np is the number of nodal points of the element and Ij/;
is the wave function value calculated in each nodal point. In
this work, it is assumed that the effective mass and the
potential are constant inside of a fmite element, but their values
can change from one element to another.
Applying the Method of Weighted Residuals in (8) and
next, the Galerkin method, in which the weight functions, P"
are chosen to be the same as the interpolating functions used to
describe the state variables ( P,'
element:
) results, for each
(9)
published in the Phys. Rev. B [13] that shows the effect of non­
parabolicity on quantum wells. The well is formed by GaAs,
200 A width, and the barriers, by Alo.37Gao.63As. The non­
p
parabolicity arameter, given in this article for GaAs is
4.9xlO-19 m . For other materials and alloys the non­
parabolicity parameter could be obtained, from GaAs value, by
the rational expression [l3]:
(12)
=
N; ' The other case is a quantum well structure designed with
the QWS for a infrared sensor to detect electromagnetic
radiation with wavelength of 9.3 f.lm. This structure was grown
and processed by laboratories of !NCT-DISSE. It is composed
by GaAs wells, 56.5 A width, and barriers of Alo2osGao795As,
300 A width. The computational absorbance spectrum (1) will
be compared with the experimental one. The last case is of
Ino.s3Gao.47As / Alo.52Ino.48As.
A. Case One peak is in 9.3 /lm. The peak for the experimental absorbance
The first case is a quantum well structure of GaAsl spectrum is in 9.8 /lm. This structure was originally designed
Alo.37Gao.63As with well width of 200 A. The energy values of without considering the non-parabolic effect. The Figs. 4 and 5
confmed states with and without the effective mass correction shows the QWS graphical user interface for the dark and
due to band energy non-parabolicity and the correspondent photocurrent simulation. These calculations were done
s
values that are presented in [13] are shown in Tab. I. considering a Si n-type dopping in the well region of 1.0xl0l
3
cm- • For the photocurrent, an extern electric field of 9,000
VIcm was considered. These results are in good agreement
TABLE I. ENERGY VALUES OF THE FIRST FIVE STATES IN THE QW. with the experimental measurements, but the computation
State Parabolic (eY) Non-parabolic (eY) Ref[13] (eV)
depends on empiric parameters such as electron mobility.
EI 0.01039 0.01055 0.01055
E2 0.04154 0.04116 0.04111
•.
1
,­

E3 0.09322 0.08886 0.08882 : --.-...

_s...,-o.I_-...

E4
.,.......,,--,
0.16463 0.14920 0.14974
E5 0.25260 0.21672 0.21893

The energy values calculated considering the non­

parabolicity are in accordance with the energy values presented
in [13]. The second column of Tab. I contains the energy
values calculated by QWS without the correction of non­ �--

parabolicity. Comparing these values with the corresponding 111--.......

values in the third column it is seen that for the first and second �-­
-

states energy values are less affected by the correction as

predicted by theory because they are closer to the bottom of the ...
conduction band. For the others states the non-parabolicity
effect become stronger as the states deviate from the Fig. 4. QWS dark current calculation graphical user interface.
conduction band minimum, as stated by theory [13].

B. Case Two
The second case is a quantum well structure of GaAsl 1_ ... -
_ ....'... "

AiO.205Gao.795As with well width of 56.5 A. The experimental

;; .
absorbance spectrum (continuous line) and calculated I '
absorbance spectrum (dashed line) for this structure are J�
presented in Fig. 3. It was designed with QWS to detect
infrared range radiation with wavelength of 9.3 /lm.
1,50 ---_101
_r_r
- --. »

1,25
Fig. 5. QWS photocurrent calculation graphical user interface.

== 1,00

� C. Case Three
...
'-' 0,75
=
'" The third case is a quantum well structure of Ino.53Gao.47As
.Q
I..
0
(m*=0.0430; r1.1894xlO-19) I Alo.52Ino.4s As (m*=0.0772;
'" 0,50
.Q y=3.6963xl0-1 ) with well width of 30 A. The experimental
...::
absorbance spectrum and the calculated one using both one
0,25
well and four wells for this structure are presented in Fig. 6. A
0,00
good agreement is obtained, but only if the non-parabolic
effective mass is considered.
4 5 6 7 8 9 10 11 12

Wavelength (�m)
V. CONCLUSION

Fig. 3. Calculated (dashed lines) and experimental (solid line) absorbance
spectra.
The dashed line with plus sign represents the absorbance
spectrum calculated with oscillator strength and wave functions
with the non-parabolic effect in effective mass. The other
dashed curve represents the absorption spectrum calculated
without the non-parabolic effect in effective mass, which curve
The effective mass approximation is one of the most
employed method to describe the electrons and hole behavior
in semiconductor materials. Usually the parabolic model is
used to approximate the energy-momentum dispersion inside
the crystal. However this fitting is only valid when the states
are near to the maximum of valence band top and the minimum
of the conduction band bottom. For other states it is necessary
to add a correction into the effective mass to get the right
values of energies. The inclusion of the non-parabolicity
correction of the effective mass in QWS, a program intended to
compute properties of nanostructured semiconductor devices,
increases the tool utility for designing and analyzability of
measurable parameters of these devices.
0.8 -+--+----1H'l----�-��-��
-F
� toward the realization of an attractive concept., " Advanced materials
= (Deerfield Beach, Fla.), vol. 22, no. 2, pp. 160-74, Jan. 2010.
� 0.6 -+--+----;4ffi----1
rl+--+--+---+----1----1
OJ
'"
= Nguyen, and S. D. Gunapala, "A high-performance long wavelength
eo
.J:i
'-
� 0.4 --+----+--t--+-----1
-+----+--#-#-t-----1<.-
.J:i
< [7]
O-+�-+----I-----I--�-+_-+_-+_�
3 5 7 9
2 4 6 8 10
Wavelength (11m)
Fig. 6. Calculated and experimental absorbance spectra for the
In0.53GI4147As/Alo.52Ino48As quantum well structure adopting 25% FWHM.
Three cases were shown in the Results section. The fIrst
one illustrates the correctness of the computational
implementation in QWS. The second case presents the
experimental and computational absorbance curve of a
quantum well nanostructure designed originally with QWS
without the non-parabolicity correction. The peak of
experimental absorbance spectrum, in 9.8 /lm, differs from the
designed one, in 9.3 /lm. The error is due to the non­
parabolicity effect of the energy band. Calculating the
absorbance spectrum with the non-parabolicity correction, the
obtained value approximates to the peak absorption of the
experimental curve. The last case shows that for a periodic
muti-quantum well structure a good fItting to experimental data
is obtained if more periods are added to calculation.
The improvement of QWS is continuous. New models for
dark and photocurrent are in development and will be
implemented in this program, in due course, widening the
available tools to computational design and analysis of
nanostructured semiconductor devices. A new cross-platform
graphical interface, which will allow quantum wires (2D) and
dot (2D-axial) modeling, is in progress. The core calculation
module of QWS employs the Finite Element Method but, in
the near future, the Element-Free Galerkin Method (EFGM)
will also be available. A master's degree research is being
conducted to assess the applicability of EFGM in the study of
quantum wells and dots devices [21].
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