OPTOELECTRONICS AND ADVANCED MATERIALS – RAPID COMMUNICATIONS Vol. 1, No. 8, August 2007, p.

394 - 399

Effect of Aluminum mole fraction and well width on the

probability density spreading in GaN/AlGaN quantum
well

E. P. SAMUEL, D. S. PATIL*
Department of Electronics, North Maharashtra University, Jalgaon [Maharashtra], India

Here, we modeled a novel equation to determine full width at half maxima (FWHM) of probability density in GaN/AlGaN
quantum well structures in order to investigate the effect of aluminum mole fraction and well width on the quantum
confinement. Solutions of the Schrodinger’s time independent equation have been obtained using Quantum Transmitting
Boundary Method (QTBM) and transfer matrix method (TMM) has been used to compute the energy and transmission
coefficients. The wave function and probability density have been obtained for single quantum well structure of GaN/AlGaN.
The results obtained through our probability density spreading model shows excellent agreement with the analytical results.
Our versatile approach explores the probability density spread in terms of FWHM with simultaneous variations in well widths
and Aluminum mole fraction x. Our model provides useful physical insight to optimize structural parameters for the better
quantum confinement in emerging GaN based quantum well laser diodes.

(Received June 26, 2007, accepted July 8, 2007)

Keywords: Probability density, GaN/AlGaN, Quantum confinement

1. Introduction is scaled down from the bulk to the nanometer scale.

Consequently, semiconductor lasers built with quantum
Despite of very extensive applications, electronic nanostructures are expected to exhibit extraordinary
devices from Si, GaAs and their alloys are intolerant of features such as high optical gain, great colour range and
elevated temperatures. The wideband gap nitride materials low lasing threshold. In a quantum well structure, a series
have emerged as strong candidates for electronics and of energy levels and associated subbands are formed due
optoelectronics applications since they are potentially free to quantization of carriers in the direction of quantum well
from these shortcomings. These materials are the basis for thickness. The carrier confinement and its resulting density
a number of well-established commercial technologies of states in quantum wells promise more efficient lasing
[1,2] and provide potentials for the expansion of devices. When the quantum wells of Gallium Nitride are
semiconductor technology for numerous applications sandwiched between the AlxGa1-xN barriers it provides an
ranging from outdoor televisions, traffic signals, scanners, excellent electron confinement.
flashlights and automotive backlighting. They are very The vital parameter in quantum structure based laser
significant in optical storage applications [3-6] because the diode is transmission coefficient. Hence, analysis of
storage density of optical compact discs (CDs) and DVDs transmission coefficient has been carried out as a function
is inversely proportional to the square of the laser of energy E, which is very useful in determining the
wavelength. It is possible to obtain emission in wide range tunneling current in quantum well device [8]. The
from blue to ultra-violet using GaN. However, to achieve transmission coefficient varies non-linearly with the
reliable illumination and economical GaN based light variation in the energy, where the transmission coefficient,
emitting devices, intensive research efforts are needed to which quantifies the proportion of electron that tunnel
commercialize them for optical storage, energy efficient through a barrier. Since, the electron wave function
lighting, efficient communication and high-resolution penetrates into barrier region due to finite potential depth,
printing. it is necessary to optimize the structural and physical
In order to achieve these goals, the researchers have parameters for better electron confinement in a quantum
focused their attention on GaN based light emitting well laser diode. The quantum transmitting boundary
devices working in a full color display spectral range. The method (QTBM) [9] provides well-suited approach to
double heterostructure of GaN provides better optical explore the electron probability density in the quantum
confinement [7], however, in quantum well structures, the well region by solving the Schrödinger equation.
quantization effects drastically modifies the energy spectra The energy of the confined carriers depends primarily
of confined electrons. The gain necessary for lasing action on quantum well width, as revealed by Gmachl et. al. [10].
occurs more efficiently as the active semiconductor region They studied the super continuum laser exploring mode
 Effect of Aluminum mole fraction and well width on the probability density spreading in GaN/AlGaN quantum well 395

intensity, luminescence power and the electrical We considered the time independent effective mass
characteristics. It was observed that electron probability Schrödinger equation in the one-dimensional varying
density depends on the quantum well thickness and envelope approximation.
d 2 Ψ(x)
effective mass of the carriers of Gallium Nitride and
2m*
Aluminum Gallium Nitride. The variation in the spreading =− (E − V )Ψ(x) (1)
of electron in the quantum well structure is observed due dx2 h2
to the band offset of quantum well and the barrier region. At this juncture, Ψ(x) is the envelope function, E is
We present here a model to express probability the eigen energy and V is band offset between the barrier
density spreading in terms of FWHM. The electron energy region and quantum well, and m* is the effective mass.
has been determined through the transcendental equations M. V. Fischetti [13] has suggested that one can obtain
using an iterative method. We had used transfer matrix the wave function amplitude and reflection/transmission
method with appropriate boundary conditions and coefficients. Under both the effective mass and envelope
assuming the electron probability density approaches to function approximations, the alternating layers of
zero at the edges of quantum well laser diode. The analysis dissimilar semiconductors show more relevance for finite
of the probability density and the wave function of the quantum well model [14] as shown in Fig. 1.
electron were carried out for the different quantum well
thickness and Aluminum mole fraction. The results for the
probability density and the relative wave function
amplitudes are presented in this paper. E
We have investigated for the first time a novel
equation for the determination of spread of probability
density function in the form of FWHM as a function of
well width and Aluminum mole fraction x of barrier layer V
in single quantum well of GaN/AlxGa1-xN. The equation A cos (kwz) B exp(-kbz)
B exp(kbz)
developed allows simultaneous variation of either well
width or Aluminum mole fraction x to determine FWHM
of probability density exploring the spreading of the
probability density. This spreading is very useful to 0 −a a
promote the quantum confinement and penetration of 0
wave function in the barrier as a function of well width
and Aluminum mole fraction. The following section of the
paper explains the mathematical approach used for the
modeling and simulation of probability density spreading.
Fig. 1. Finite potential well.
The results obtained through our equation have been
verified and found to be in excellent agreement with
analytical results as speculated in section III of the paper.
Finally, section IV highlights the conclusion. The boundary conditions are imposed to the
Schrodinger equation and the general solutions for each
2. Mathematical approach layer have been obtained. The general solutions of the
Schrodinger’s equation using the boundary conditions are
In order to model the complete carrier transport and as follows:
capture process, one needs to examine the nature of the
confinement and quantum well regions as well as their
mutual coupling. The carriers in the quantum wells are ψ ( z ) = B exp( k b z ), z ≤ -a
confined in one dimension and have discrete energy bands. ψ ( z ) = A cos( k w z ), - a ≤ z ≤ a (2)
Here, the square of wave function is interpreted as the ψ ( z ) = B exp( − k b z ), a ≤ z
amplitude of probability density for realizing the presence
of electron particle in a confined region. The Schrödinger
equation describes the transportation of the carriers from These general solutions include the arbitrary
one state to the other state that leads to continuity and the constants, which are determined through the normalization
probability density arise due to the probability current and of the wave function under the specified boundary
imaginary part of the potential [11]. As the size of the conditions and perceptive that at the interface the
modern devices is approaching to quantum size, continuity is provided by the wave function [15]. The
treatments, the particle wave dualism must be applied. wave vectors kw and kb are given by the following
Therefore, the Schrödinger equation with a convenient equations and to be determined with a different approach
approximation must be used to model the semiconductor with E is the eigen energy of the particle and V is potential
quantum heterostructures. This is a delicate approximation depth.
since it does not include possibility of propagation outside
the structure. Therefore, appropriate boundary conditions 2mw* E 2 mb* (V − E )
must be applied to give the correct physical behavior [12]. kw = and kb =
(3)
h h
396 E. P. Samuel, D. S. Patil

* is electron effective mass in well Table 1. Physical parameters used for the analysis.
In equation (3) m
w
Barrier Region Well Region
*
region of GaN (0.2m0), m is the electron effective mass
b Material AlGaN GaN
of AlxGa1-xN. The following relation can obtain the 28.5 3
electron effective mass for barrier region material Layer Length 27 6
AlxGa1-xN with respect to mole fraction. (nanometer) 25.5 9
Aluminum Mole 25% -
me (x) = [0.3x + 0.2(1 − x)]m0 Fraction
Electron Effective 0.225 m0 0.2 m0
Mass
kw and kb are the wave vectors in a quantum well and Band Offset (V) 396 meV
barrier region respectively. These, wave vectors have been
used to determine energy through an iterative method by 3. Results and discussion
yielding first the transcendental equations using the
transfer matrix method. The transcendental equations for The energies of carrier are no longer continuous in the
the odd and the even parity are obtained respectively as confined regions of quantum wells and the discrete states
are appeared in nanomaterials. The energy and the wave
kw × tan kw a = kb function are found by solving stationary Schrodinger
(4) equation subject to the boundary conditions. Here, we had
kb × tan kw a = kw considered the device length of 60-nanometer, the 25% of
Aluminum mole fraction x has been considered, so that the
stark effect which emerges with an increase in Aluminum
Here, the wave vectors kw and kb of the well region mole fraction due to which the red shift occurs. The
and the barrier region respectively are functions of the analysis of the wave function for different quantum well
energy. Thus, energy E is the vital parameter and need to widths has been carried out. The confinement of wave
be determined with proper considerations. It was observed function in a well region depends strongly on the chosen
that the energy shows great variation with the physical potential depth due to the band offset developed between
parameters such as well width and barrier height. These the well and barrier region. The potential depth depends on
parameters are crucial in the study of tunneling current as x of the alloy AlxGa1-xN used for the barrier region. The
well and tunneling can be analyzed through transmission confinement energy for a finite quantum well was
coefficients. Hence, we had determined transmission observed to be lower as compared to the confinement
coefficients through the following expression given below. energy in an infinite quantum well. The wave function
tunnels into the barrier region due to finite potential
The procedure assumed that all charge carriers approaches
quantum well as it is demonstrated in Fig. 2. It reveals that
in double barrier quantum well structure. The transmission
the wave function has better confinement for the lower
coefficient shows dependence on energy, the well width well width than higher values of well widths. This has
and the band offset arise due to quantum well been attributed to variation in the energy, which affects on
heterostructure. The transmission coefficient for energy the wave vectors kw and kb of the well region and the
less than band offset is given as barrier region respectively. The effect is similar as we
observed for the quantum confined stark effect (QCSE)
[16] with spatial variance, where the QCSE occurs for the
1 (5) electric field. The variation of wave function shows peak
T = 2 value at the center of the quantum well due to the
⎛ k w 2 + k b 2
⎞
1 + ⎜⎜ ⎟
⎟ sinh 2
(2 k b a ) symmetric quantum well structure.
⎝ 2k w k b ⎠

At this juncture, kw and kb are the wave vectors and

‘2a’ is the width of the quantum well. In case of energy
greater than band offset, the wave vector of the barrier
region kb is given in equation (6) as follows;

2m * ( E − V )
kb = (6)
h

The material and physical parameters used for the

analysis are listed in Table 1.

Fig. 2. Wave functions for different well widths.

 Effect of Aluminum mole fraction and well width on the probability density spreading in GaN/AlGaN quantum well 397

It has been observed from Fig. 3 that for narrower

well, the confinement is more and the spread in probability
density reduces with the decrease in well width. Here, the
energy E for well width of 3-nanometer was found to be
404 meV, which reduces to 45 meV for the well width of
9-nanometer while the potential V is kept constant at 395
meV. The confinement of the carrier shows dependence on
well width and Aluminum mole fraction as the higher
band offset achieved with the increase in mole fraction x.
The well width and x affects the energy E that results in
tunneling from the well to barrier.

Fig. 4. Transmission Coefficients as function of energy.

It was observed that the Aluminum mole fraction and

the well width play a vital role in a physical behavior of
the carrier wave function in the quantum well structure. So
it is necessary to investigate particularly the effect of well
width on the energy of particle in the well region. The Fig.
5(a) and 5(b) shows the electron ground state energy
calculated with a constant GaN effective mass. Fig. 5
shows that energy decreases with the increase of well
widths and decreases with increase of barrier height. The
values of energy obtained for 35% of Aluminum mole
fraction are relatively greater than 15% and 25%. The
electron energy for the Aluminum mole fraction of 25%
varies from 145 meV to 45 meV for different well widths.
The higher values of energies are obtained for 3 nanometer
Fig. 3. Probability density variations with distance X. well width and show a continuous increase with variation
of barrier height. Therefore, for the purpose of
optimization and to develop the quantum well lasers diode
The tunneling effect can be analyzed through the well width and mole fraction are the most important
transmission coefficients. At the interface between the parameters.
0.5
classical and quantum zones, the boundary conditions for x = 0.15
the Boltzmann equation depend on the transmission 0.4
x = 0.25
coefficients of the Schrodinger solutions. The x = 0.35
Energy (eV)

0.3

determination of the transmission coefficients for Eigen

functions through Schrodinger equation for the range of 0.2

energy permits us to reduce the region of search. Hence, 0.1

we had analyzed the transmission coefficients for the well

0
width variation for the constant Aluminum mole fraction 3 4.5 6 7.5 9

of 25%. The transmission coefficients for different well Well Width (nanometer)

widths are depicted in Fig. 4. The transmission coefficient a)

for well width of 3-nanometer reaches to its peak value of
0.903 for the energy value of 1000 meV and for the well
width of 9-nanometer it reaches to its peak value of 0.999
with lower energy value of 574 meV. Therefore, it is
significant that tunneling is more in case of wider wells,
which can be clearly confirmed through the results of the
wave function and the probability density. The oscillatory
nature of transmission coefficients is observed for greater
well widths. These oscillations of transmission coefficient
reveal that the energy of carrier is having greater value
than the band offset and it leads to complex values.

b)
Fig. 5. Variation of energy with a) well width b) barrier
height.
398 E. P. Samuel, D. S. Patil

Full width at half maximum (FWHM) of probability through theoretical analytical approach and calculated
density has been investigated thoroughly to analyze the through our equation (7) have been illustrated in Fig. 6 and
behavior of the carrier in the quantum well structure. The Fig. 7. The variation of FWHM with mole fraction x for
simultaneous study of well width and the Aluminum mole varying values of well widths from 1 to 10 nanometer was
fraction through the wave function and probability density observed to be nonlinear. The spread was found to be
is complex. The analysis of these parameters can be greater for lower values of x due to less values of barrier
comfortably understood through the investigation of height and band offsets. The linear variation of FWHM
FWHM of probability density. The investigation of the with well widths for different values of x was observed
FWHM of probability density has been carried out in a due to variations in energy and wave vectors. The solid
very comprehensive manner. It is very clear from our line shows FWHM deduced through theoretical analysis
results that better confinement is obtained for the higher and dotted line shows results obtained using our proposed
mole fraction and lower well width. Particularly, for the equation (7). The results obtained through our equation
aluminum fraction having a value less than 6% the spread shows excellent agreement with theoretical results.
of probability density for all the well widths has been
observed to be very high revealing that the quantum
confinement for such low value of x is immensely poor.
We have developed a novel equation to determine spread
of probability density in terms of FWHM Ψ f as a
function of well width W and Aluminum mole fraction x
as

( x + 1.005)
Ψ f = W ( x 3 + 7.305 * x 2 − 4.69 * x + 1.55 + 0.205 * (1.05 + (0.0025 * )));
x2
(7)
Well width (nanometer)

Well width (nanometer)

Fig. 7. FWHM of probability density obtained using
theoretical analysis and our equation as a function of
well width.

4. Conclusion

In conclusion, we proposed a novel approach to

determine probability density spread in GaN/AlGaN
quantum well structures which allows simultaneous
Fig. 6. FWHM of probability density obtained using variations of well widths and mole fraction x. Our
theoretical analysis and our equation as a function of
equation modeled the values of well width and aluminum
Aluminum mole fraction x.
mole fraction in the barrier region for the nitride based
quantum well laser diode structures, efficiently, without
Efficient and simple approach has been used to solving tedious Schrödinger’s equation. We have carried
out detailed analysis to obtain wave function, probability
determine spread of probability density in terms of FWHM
density, transmission coefficients and energy to explore
as a function of W and x. The above equation has been carrier transport mechanism in emerging GaN/AlGaN
investigated by obtaining the FWHM of the probability quantum well laser diodes. Furthermore, our analysis
density for all the values of x from 1% to 100% and W provides useful physical insight to optimize physical and
from 1 nanometer to 10 nanometers in an analytical structural parameters of GaN/AlGaN quantum well for its
manner. The FWHM of the probability density obtained better quantum confinement.
 Effect of Aluminum mole fraction and well width on the probability density spreading in GaN/AlGaN quantum well 399

Acknowledgement [7] E. P. Samuel, M. P. Bhole, D. S. Patil, Semiconductor

Science and Technology 21, 993 (2006).
One of the authors (Dr. D. S. Patil) gratefully [8] Y. X. Liu, D. Z.-Y. Ting, T. C. McGill Physical
acknowledges financial support from Department of Review B 54, 5675 (1996).
Science and Technology, India, through Young Scientist [9] M. Baro, H. Chr. Kaiser, H. Neidhardt, J. Rehberg,
Project. J. of Mathematical Physics. 45, 21 (2004).
[10] C. Gmachl, D. L. Sivco, R., F. Colombelli,
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*
Said J. Phys.:Condens. Matter. 18, 3005 (2006). Corresponding author: [email protected]