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Analysis and Design of Lead Salt PbSe/PbSrSe Single
Quantum Well In the Infrared Region

Majed F. Khodr
Electronics and Communication Engineering
American University of Ras Al Khaimah
Ras Al Khaimah, UAE

Abstract There is a considerable interest in studying the
energy spectrum changes due to the non parabolic energy
band structure in nano structures and nano material
semiconductors. Most material systems have parabolic
band structures at the band edge, however away from the
band edge the bands are strongly non parabolic. Other
material systems are strongly parabolic at the band edge
such as IV-VI lead salt semiconductors. A theoretical
model was developed to conduct this study on PbSe/Pb
0.934

Sr
0.066
Se nanostructure system in the infrared region. Moreover,
we studied the effects of four temperatures on the analysis and
design of this system. It will be shown that the total losses for the
system are higher than the modal gain values for lasing to occur
and multiple quantum well structures are a better design choice.

Index TermsSemiconductor device modeling,
Nanotechnology, Modeling, Semiconductor lasers, Semiconductor
material
I. INTRODUCTION
Recently, IV-VI lead salts quantum well lasers which
exhibit strong quantum optical effects, have been used to
fabricate infrared (IR) diode lasers with wide single-mode
tunability, low waste heat generation, and large spectral
coverage up to about 10 m. In this region, these IV-VI lasers
may play a key role in IR spectroscopy applications such as
breath analysis instruments, air pollution monitoring and IR
integrated optics and IR telecommunication devices.

In this work we focus on breath analysis as a promising
application and diagnostic tool that should perform well in
clinical settings where real time breath analysis can be
performed to assess patient health [1]. Based on literature
reports, health conditions such as Breast cancer and Lung
Cancer have biomarker molecules in exhaled breath at
wavelengths in the infra-red (IR) region. A new technique that
may play a key role in detecting these biomarkers is Tunable
Laser Spectroscopy (TLS) [1]. PbSe/Pb
0.934
Sr
0.066
Se quantum
well laser structures, as part of TLS system, can be used to
generate these critical wavelengths that can be absorbed by the
various biomarkers molecules and hence detecting their
presence in parts per million (ppm). Laser emission at these
critical wavelengths is related to several system parameters
[1,2].
In this work analysis and design are done on PbSe/Pb
0.934

Sr
0.066
Se single quantum well (SQW) laser structure. The
developed model is being used to perform energy level
calculations, modal gain-current density relation, and threshold
currentcavity length relation to determine the critical
parameters of interest to the desired design structure. The
effects of band structure this material system and temperature
are included in this model and studied extensively.
II. ENERGY LEVEL CALCULATIONS
It is very well known that the energy levels in the bands can
be calculated in the approximation of the envelope wave
function which can be determined to a good approximation by
the Schrodinger-like equation [3,4]. By solving this equation
for the finite well case, one can exactly determine the
quantized energy levels and their corresponding wave
functions for electrons in the conduction band and holes in the
valence band. Because of the inversion symmetry around the
center of the well, the solution wave functions can only be
even or odd.
For a well material with parabolic bands in the growth
direction (z-direction), the effective masses in the
Schrodinger-like equation are at the extreme of the bands and
are independent of the energy. For a well material with non-
parabolic bands in the z-direction, two methods can be used to
solve for the energy levels [4,5]. The first method uses the
"effective mass" equation, also known as the Luttinger-Kohn
(LK) equation and the second method is the "energy-
dependent effective mass" (EDEM) method. The energy level
shifts due to non-parabolicity effects differ depending on the
method and system parameters used. Throughout this work,
the effective mass of the barrier material is considered constant
and independent of energy.
The lead salts, such as PbSrSe, are direct energy gap
semiconductors with band extreme at the four equivalent L
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points of the Brillouin zone. Because the conduction and
valence bands at the L points are near mirror images of each
other, the electron and hole effective masses are nearly equal.
Furthermore, the bands are strongly non parabolic [7]. Due to
limitation in using the Lutting-Kohn equation [3], the energy-
dependent effective mass method was adopted in this work for
all calculations and analysis.
In order to solve for the energy levels, it is necessary to
specify the potential barrier, the effective masses for the
carriers in the well, and in the barrier for the particular single
quantum well structure of interest. The system of interest in
this work is PbSe/Pb
0.934
Sr
0.066
Se. The energy gap and
effective masses of Pb
1-x
Sr
x
Se system dependence on
temperature according to these relations [2 ]:



(1)
and the empirical equation for the longitudinal mass:


(2)

where the barrier is Pb
0.934
Sr
0.066
Se with Eg=0.46 eV and
effective mass=0.142 m
0
, and the well is PbSe with its
Eg=0.28 eV and effective mass=0.08 m
0
at 300K. In this
study we ignored the non-parabolicity effects of the barrier
material. The difference in the energy gaps between the well
material and the barrier material is assumed to be equally
divided between the conduction and valence bands. The offset
energy or the barrier potential for this system is 0.09 eV. This
assumption is made because measurements on the offset
energy for this system have not been made.
In addition, experimental data on similar IV-VI material
QW structures showed that the conduction and valence band
offset energies are equal [7]. It was shown that, for a first
approximation, the effective mass to be directly proportional
to the energy gap and the conduction and valence-band
mobility effective masses in the well are equal and the
calculated values are shown in terms of the free electron mass
[7]. In this study, the conduction and valence-band mobility
effective masses in the well are assumed equal and the
effective masses of the carriers outside the well are assumed
constant.
The energy level calculations for the system were calculated
using the EDEM method. The conduction band energy levels
calculation assuming parabolic and non-parabolic bands are
shown in Fig. 1. As shown in the figure, the energy levels
including the effects of non parabolicity are lower than those
excluding the effects of non-parabolicity and this difference is
higher for small well width values and decreases as the well
width is increased. Moreover, as this effect is higher for higher
quantized energy levels. As for the fourth energy level the

model calculated the energy level including the effects of non
parabolicity and it seems that this level does not exist
assuming parabolic bands. Therefore it is important to include
the effects of non paraboliciyt to be able to calculate all the
energy levels for the system. Similar results can be obtained
for the valence band.


Fig. 1. The effects of non parabolicity on the conduction band energy levels
at 300K.

The emitted wavelength values at 300K for the system are
show in Fig. 2 where the effects of band non parabolicty are
included and compared to those excluding the effects of band
non parabolicity. One notice that the emitted wavelength
values are higher including non-parabolicity and this
difference is higher for smaller well widths and decreases as
the well width increases. For applications that require critical
wavelength calculation such as Breath Analysis Technique
[1,8-12], it is important to include the effects of non
parabolicity to be able to obtain the desired accurate results for
detecting the existence of volatile compounds at their
corresponding wavelengths.
Therefore, in what follows, the effects of non parabolicty
are included in all calculation of the system. However, we
included in our calculations the first energy levels transitions
between the conduction and valence bands.







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Fig.2. The effects of non parabolicity on the emitted
wavelengths at 300K.
The emitted wavelengths as a function of five temperatures:
77K, 200K, 150K, 250K, and 300K are shown in Fig. 3. For a
fixed well width, the emitted wavelengths decreases with
increasing temperature and increases with increasing well
width at the same temperature.
This graph is important for investigators who are using this
material system in tunable diode laser absorption spectroscopy
to measure certain markers in exhaled breath which are
correlated with certain diseases [8]. Examples include the
measurement of exhaled nitric oxide for Asthma at 5.2 m
[9,10], Acetone for Diabetes at 3.4 m [11], Acetaldehyde for
Lung Cancer at 5.7 m [12].




Fig.3. The effects of temperature on the emitted wavelengths .
The calculated values include the effects of non-parabolicity.

III. CONFINEMENT FACTOR CALCULATION
A principal feature of the QW laser is the extremely high
optical gain that can be obtained for very low current densities.
Equally important, however, in determining laser properties
are modal gain, determined by the optical confinement factor,
and the ability to collect injected carriers efficiently [13].
These latter factors prevent the improvement of laser
performance for arbitrarily thin QW dimensions unless
additional design features are added.
These design improvements include the use of multiple
QW's (MQW) and /or the separate confinement heterostructure
(SCH) scheme where optical confinement is provided by a set
of optical confinement layers, while carrier confinement
occurs in another embedded layer. In this work the focus will
be on SQW structure and the other design improvement are
kept for future publications.
The optical analysis of single quantum well lasers is
conventional in that one solves for the TE modes in a three
region dielectric optical waveguide [14]. A planar SQW
structure is commonly represented as a three layer slab
dielectric waveguide where the guiding layer corresponds to
the active layer and the cladding layers correspond to the
passive layers [14]. If the structure is symmetrical (i.e., the
cladding layers have the same index of refraction), then the
waveguide will always support at least one propagation mode
[14]. The index of refraction for the well material PbSe is
4.865 and the index of refraction for the barrier material
Pb
0.934
Sr
0.066
Se is 4.38 and they are considered in this work
independent of wavelength and temperature [2].
The radiation confinement factor is one crucial parameter in
the laser design which can be calculated using the general
approximate solution that is valid for all well widths found by
Botez [15, 16]. The analytical approximation given by Botez
for calculating the optical confinement factor in a symmetrical
waveguide for the TEo mode is:

2
2
2
+
~ I
D
D
o
(3)
where
) ( ) ( 2
2
,
2
, w r b r
n n
w
D =

t , (4)
and is the vacuum wavelength at the lasing photon energy
and D is the normalized thickness of the active region.
Plotting the confinement factor as a function of well width
in Fig. 4 for the PbSe/
066 . 0 934 . 0
Te PbSe SQW structure (at
300K) shows that
o
I decreases with decreasing well width w.
In this work, the variations of the index of refraction with
emitted photon wavelength are not considered. Therefore, the
index of refraction of the well material is fixed at
w r
n
,
=4.865
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and that of the cladding layer at
b r
n
,
=4.38 [2]. The effect of
non-parabolicity on the confinement factor and thus on modal
gain is noticeably very small and therefore it can be neglected
for all well widths as it is shown in figure 4.
This is expected because including the non-parabolicity
effects for this system shifts the first energy levels toward the
band extreme and thus, slightly increases the emitted photon
wavelength which decreases
o
I as seen from Eq.(3). The
non-parabolicity effects are expected to be more obvious for
higher quantized energy levels.



Fig.4. The effects of non-parabolicity on the confinement
factor calculations at 300K.
The effects of temperature on the confinement factor are
shown in Fig 5. The confinement factor increases with
temperature at a fixed well width and this is due to the effects
of temperature on the emitted wavelength as seen from Fig. 3
and Eq 3.



Fig 5. The effects of temperature on the confinement factor as
a function of well width. The effects of non-parabolcity are
included in the calculations.
IV. MODAL GAIN AND CURRENT DENSITY CALCULATIONS
Within the framework of Fermi's Golden Rule, the two
major components of gain calculations are the electron and
hole density of states, and the transition matrix element
describing the interaction between the conduction and valence
band states. The derivation for the analytical gain expression
is given by the following expression [4,17]:

=

=
1
2
,
2
,
2
) ( )] ( ) ( [
) (
n
n o o v o c
o
avg
n QW
o w r o
red
o
H f f
M
w cm n
e
e e e e
e c
t
e

(5)
and the radiative component of the carrier recombination is
found from the spontaneous emission rate[3]:


) ( )] ( 1 [ ) (
) (
1
2
3 2 2
,
2
n o
n
o v o c
avg
conv
o o
red o w r
o sp
H f f
M
w c m
n e
R
e e e e
c t
e
e

=

(6)
From this, the radiative current density is calculated by the
following equation [3]:

A =
o o sp
R ew J e e ) ( , (7)
where e is the charge of the electron,
o
m is the electron free
mass, c is the speed of light, w is the well width,
w r
n
,
is the
index of refraction at the lasing frequency
o
e ,
o
c is the
permittivity of free space,
2
,
avg
n QW
M is the transmission
matrix element ,
red
is th reduced density of states,
) (
, o v c
f e are the Fermi-Dirac distribution functions, H(x) is
the Heaviside function that is equal to unity when x> 0 and is
zero when x<0, and
n
e is the energy difference between the
bottom of the n-subband in the conduction band and the n-
subband in the valence band.

The excitation method that is of importance in this work is
injection of carriers into the active region by passing current
through the device. An increase in the pumping current leads
to an increase in the density of injected carriers in the active
region and with it, an increase in the quasi-Fermi levels [18,
19].

The gain, current density, and threshold current expressions
for the non- parabolic bands is similar to that of the parabolic
case except in the reduced density of states and the quasi
Fermi levels in the bands. More details about the model and
theoretical derivations can be found in reference [18].
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In laser oscillators, the concern is with the modal gain rather
with the maximum gain. The modal gain is obtained by
multiplying the maximum gain values given in Eq.(5) by the
confinement factor. The calculated maximum gain current
density values are shown in the inset of Fig. 6 at 300K and
well width 7 nm.
The model gain values are small for this SQW system as can
be seen from Fig. 6.



Fig 6 Modal gain as a function of current density at 300K. the
inset showes the maximum gain as a function of current
density.
The behavior of the modal gain vs. current density values at
five different temperatures: 77K, 150K, 200K, 250K, and 300
K and including the effects of non-parabolicity are shown in
Fig. 7. From this figure one notice that the transparency
current J
0
(intercept at gain =0) increases with increasing
temperature. Moreover, the slope of the gain versus current
density plot decreases with increasing temperature. These two
quantities are important in calculating the characteristic
temperature T
0
for the system.
The threshold current values and characteristic temperature
calculation are left for future publication.



Fig.7: Modal gain calculations as a function of current density
at four different temperatures assuming non parabolic bands.

In order for laser oscillation to occur, the modal gain at the
lasing photon energy
l
e must equal the total losses
total
o .
The laser oscillation condition is given as:

total l o l
g o e e = I = ) ( ) (
max mod
, (8)
The threshold current needed to compensate for the total loss
is calculated by the usual formula [19]:
width L J Area J I
th th th
= = (9)
The threshold current density
th
J that corresponds to the
modal gain value that satisfies the oscillation condition can be
obtained from the modal gain-current density plots. The
threshold current calculations are performed assuming the
width has a constant value of 20 m, the cavity length L as an
independent variable L and the mirror reflectivities fixed at
R
1
=0.4 and R
2
=0.4 . The estimate total loss for the system
under investigation at cavity length of 600 m was found to be
approximately 46 (1/cm), which is higher than the modal gain
values shown in Fig. 7. Therefore, a modification to the design
of the system is needed were multiple quantum well structures
are required.
The modal gain-current density relation can be deduced from
that of a single quantum well by multiplying the modal gain
and the current density by the number of wells. Whether the
SQW or the MQW is the better structure depends on the loss
level. At low loss, the SQW laser is always better because of
its lower current density where only one QW has to be
inverted.
At high loss, the MQW is always better because the
phenomena of gain saturation can be avoided by increasing the
number of QW's although the injected current to achieve this
maximum gain also increases by the increase in the number of
wells. Owing to this gain saturation effect, there exists an
optimum number of QW's for minimizing the threshold current
for a given total loss [13].
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V. SUMMARY AND CONCLUSION
In this work we analyzed PbSe/Pb
0.934
Sr
0.066
SQW structure
by calculating the quantized energy levels, confinement factor,
maximum gain and modal gain current density relationships.
The effects of band non parabolicty was studied and it was
shown that non parabolicity will have small effect on
quantized energy levels that are close to the band edge and it
will have a larger effect on those far above the band edge. The
confinement factor values for the first energy levels were very
small as expected for SQW structures with minimum or no
effects of non parabolicty. The effects of temperature on the
behavior of the system was analyzed and studied at four
different temperatures: 77K, 150K, 250K, and 300K. It was
concluded that for low loss values, SQW is a good choice to
be used.

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