Volume 8 Number 0104 ISSN 1979-3898

Journal of
Theoretical and Computational
Studies

Effect of Various Material Parameters on the Calculated

Velocity-field Relation in Al0.2Ga0.8N at Room Temperature
H. Arabshahi and A. Farzaneh
J. Theor. Comput. Stud. 8 (2009) 0104
Received: March 3rd , 2009; Accepted for publication: March 21st , 2009

Published by
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⃝
c 2009 GFTI & MKI ISSN 1979-3898
J. Theor. Comput. Stud. Volume 8 (2009) 0104

Effect of Various Material Parameters on the Calculated Velocity-field

Relation in Al0.2Ga0.8N at Room Temperature
H. Arabshahia , A. Farzanehb
a)
Department of Physics, Ferdowsi University of Mashhad, Mashhad, Iran
b)
Department of Physics, Tarbiat Moallem University of Sabzevar, Iran

Abstract : The results of an ensemble Monte Carlo simulation of the steady-state electron drift velocity as a function
of applied electric field in Al0.2 Ga0.8 N are presented. The effect of various material parameters on the calculated velocity
is assessed by varying each parameter independently by ±30%. It is found that both the optical phonon energy and
intervalley separation energy alter the peak electron velocity. Variations in the dielectric constants and central valley
effective mass have more effect upon the peak drift velocity and act to alter the threshold electric field. The combined
effects of a greater central valley effective mass and a larger phonon energy in Al0.2 Ga0.8 N result in a greater threshold
field.
Keywords : ensemble Monte Carlo, drift velocity, threshold electric field, effective mass
E-mail : arabshahi@um.ac.ir

Received: March 3rd , 2009; Accepted for publication: March 21st , 2009

1 INTRODUCTION the peak electron velocity and threshold field is ob-

In recent years, nearly all electronic and optoelec-
tronic devices have been realized using alloys of III-V
materials, like group III-nitrides, GaN, AlN, and InN
[1-4]. While GaN has been extensively studied [5-6],
AlGaN and InGaN have yet to examined to the same
extent. It is considered reasonably well established
that the electron drift velocity dependence on electric
field in group III-nitrides have a region of negative dif-
ferential (NDR) conductivity. The mechanism which
provides for bulk negative differential resistance is a
field induced hot electron transfer from a low energy,
high mobility conduction band minimum to a higher
energy, low mobility satellite valley. In addition, to
observe NDR in bulk semiconductors, a well-defined
threshold field as well as a sufficiently large intervalley
separation energy must exist.
Different separation energies are predicted to give
different NDR characteristics, thus providing a degree
of engineering freedom in the design of real-space mi-
crowave osillators. The experimental determination
of the peak electron velocity in a device which ex-
hibits NDR is difficult since dipole domain formation
disturbs the uniform carrier concentration needed to
determine the carrier velocities.
Consequently much of the information available on
tained using theoretical methos. Semiconductor de-
vice modeling includes a wide range of areas in solid
state physics, applied and computational mathemat-
ics. Transport of carriers in semiconductors under ap-
plied electric field was first explained as a combination
of drift due to the field, and diffusion due to concen-
tration gradients. In the presence of high fields that
change rapidly over small distances, the drift-diffusion
equations, however, lose thier validity and non-local
and hot-carrier effects begin to dominate device per-
formance. In effect, apart from carrier density and
velocity, carrier energy (or equivalently, temperature)
needs to be considered because the carriers are not in
thermal equlibrium with the lattice. In GaN mate-
rial which is used for high-speed device design, inertia
effects play an important role since the impulse and
energy relaxation times of the electron gas are close to
the picosecond range. The most elaborate and practi-
cable approach for the description of charge transport
in semiconductors used for device simulation would
be the Monte Carlo method [5,6]. The advantage of
this technique is a complete picture of carrier dynam-
ics with reference to microscopic material parameters,
e.g. effective masses and scattering parameters. Any-
way the method must be still considered as very con-
suming and hence not economical to be used by device

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c 2009 GFTI & MKI 0104-1
2 Effect of Various Material Parameters on the...

Table 1: Material parameter selections for Al0.2 Ga0.8 N [10-12].

Bulk material parameters Value
Lattice constant a0 (Å) 3.12
Polar optical phonon energy ~ωpo (eV) 0.099
Longitudinal sound velocity vs (ms−1 ) 4522
Low-frequency dielectric constant ϵs 8.7
High-frequency dielectric constant ϵ∞ 4.88
Valley dependent parameters Γ U K
Effective mass (m∗ /m0 ) 0.28 0.35 0.49
Nonparabolicity (eV−1 ) 0.29 0.41 0.16
Valley separation (eV) 0 1.8 2.6
Number of equvalet valley 1 6 2
intervalley deformation potential (eV/cm)
from Γ 1 1 1
from U 1 1 1
from K 1 1 1
Intervalley phonon energy
from Γ 91.2 89 99.2
from U 88 76 85
from K 67 54 59

designers. tron particles are distributed in momentum space ac-

However the comparison to experimental measur-
ments, when available, serves as a control on the
Monte Carlo calculations. The effects of a particular
device geometry on the calculations can then be com-
pletely isolated since any difference between the cal-
culated bulk and device quantities must be due solely
to the device geometry.
The Monte Carlo method provides an additional ad-
vantage in that it can be used as a theoretical labora-
tory in that parameters can be varied at will and their
effects on observables assessed. The method provides
a very powerful present herein a series of computer
experiments in which the effects of variations in the
polar optical phonon energy, dielectric constants, ef-
fective masses and central to satellite valley separation
energy on the steady-state electron velocity-field rela-
tioship for Al0.2 Ga0.8 N are determined.
This article is organised as follows. Details of the
conduction band parameters and the Monte Carlo
simulation are presented in section II, and the re-
sults of various material parameters on the calculated
velocity-field characteristic are discussed in section III.
2 MODEL DETAILS
The ensemble Monte Carlo method used as the basis
for this work was developed in Sabzevar and has been
used extensively in the study of the electronic proper-
ties of many semiconductors and device structures [7-
9]. At the start of each simulation, ten thousand elec-
cording to a 300 K Maxwell-Boltzmann distribution.
In the case of the ellipsoidal, non-parabolic conduction
valley model, the usual Herring-Vogt transformation
matrices are used to map carrier momenta into spher-
ical valleys when particles are drifted or scattered.
Electrons in bulk material suffer intravalley scatter-
ing by polar optical, non-polar optical and acoustic
phonons scattering, intervalley phonons, and ionised
impurity scattering.
Acoustic scattering is assumed elastic and the ab-
sorption and emission rates are combined under the
equipartition approximation, which is valid for lat-
tice temperatures above 77 K. Elastic ionised impurity
scattering is described using the screened Coulomb
potential of the Brooks-Herring model. In this work,
the two lowest energy conduction bands of the empiri-
cal pseudopotential band structure for wurtzite phase
GaN is chosen as a basis of an analytical multivalley
conduction band model. The pseudopotential band
structure shows the conduction band minimum to be
located at the Γ point, and lowest energy conduction
band satellite valleys to occur at the U point. Higher
conduction band valley is located at the K point. In
our Monte Carlo simulation, the six equivalent U val-
leys and the two equivalent K valleys, are represented
by ellipsoidal, nonparabolic dispersion relationships of
the following form,
[ ]
~2 kx2 + ky2 kz2
E(k)[1 + αi E(k)] = + ∗ , (1)
2 m∗⊥ m∥

0104-2
3 Effect of Various Material Parameters on the...

5 5
1.6x10 5x10
Electron effective masses

5
5
4x10 Gamma=0.28, U=0.39, K=0.49
1.2x10
Gamma=0.23, U=0.34, K=0.44
Gamma=0.15, U=0.26, K=0.36
Drift velocity (m/s)

Drift velocity (m/s)

5
3x10
4
8.0x10
Valley separation
5
2x10
G-U=0.888 , G-K=1.156
4
4.0x10 G-U=0.188 , G-K=0.856
5
G-U=0.011 , G-K=0.156 1x10

0.0 0
7 7 7 7 8
0.0 2.0x10 4.0x10 6.0x10 8.0x10 1.0x10 0.0 7 7 7 7 8
2.0x10 4.0x10 6.0x10 8.0x10 1.0x10
Electric field (V/m) Electric field (V/m)

Figure 1: Calculated steady-state electron drift velocity Figure 3: Calculated steady-state electron drift velocity
in bulk Al0.2 Ga0.8 N as a function of applied electric field in bulk Al0.2 Ga0.8 N as a function of applied electric field
with the intervalley separation energies as a parameter. with the Γ, U and K valley effective masses as a parameter.

where m∗⊥ and m∗∥ are the transverse and longitudinal ment in the small effective mass, high mobility central
effective masses at the band edge, and αi is the non- valley where the electrons attain high velocities. As
parabolicity coefficient of the i-th valley. Band edge the intervalley separation energy is lowered, the neg-
energies, effective masses and non-parabolicities are ative differential resistance decreases as is illustrated
derived from empirical pseudopotential calculations. by the curve marked with triangles in Fig. 1. This can
Important parameters used throughout the simula- be easily understood by examining the valley popula-
tions are listed in Tab. 1. tions. Only ∼ 65% of the electrons remain within the
Γ-valley at an applied field of 500 kV/cm at a Γ to
3 SIMULATION RESULTS U separation of 0.888 eV. Roughly 25 % and 10 % of
electrons reside in the U and K valleys at an applied
The electron drift velocity as a function of applied field of 500 kV/cm, respectively (curve marked with
electric field with the intervalley separation energies triangles and squres in Fig. 2).
as parameters is presented in Fig. 1. All other pa- The electron drift velocity is lower at high applied
rameters, such as the optical phonon energy, effective fields in the case of small intervalley separation ener-
masses, and dielectric constant, are held fixed in these gies, since most of the electrons occupy the satellite
calculations. It is interesting to note that the peak valleys where their effective masses are considerably
electron drift velocity increases with increasing valley larger.
separation energy. This is due to increased confine- Therefore, a reduced intervalley separation energy
acts to increase the carrier effective masses, thereby
lowering the average electron velocity. Effectively, the
1.0
5
Al 0.2Ga0.8N Gamma - valley 2.0x10
0.8
Valley occupancy ratio (%)

T = 300 K

5
0.6 1.5x10
Drift velocity (m/s)

KBT = 1.2 meV

0.4
5
1.0x10
KBT = 0.09 meV
0.2 U - valley
K - valley 4
5.0x10
0.0
7 7 7 7 7
0 1x10 2x10 3x10 4x10 5x10
Electric field (V/m)
0.0
7 7 7 7 7
0 1x10 2x10 3x10 4x10 5x10
Electric field (V/m)
Figure 2: Fractional occupation of the central Γ and satel-
lite valleys (U and K valleys) in bulk Al0.2 Ga0.8 N as a Figure 4: Calculated steady-state electron drift velocity
function of applied electric field using the non-parabolic in bulk Al0.2 Ga0.8 N as a function of applied electric field
band model at room temperature. with the optical phonon energy as a parameter.

0104-3
4 Effect of Various Material Parameters on the...

5 5
2.0x10 1.6x10

5
1.6x10
5
1.2x10
Drift velocity (m/s)

Drift velocity (m/s)

5
1.2x10
4
8.0x10
4
Dielectric constant
8.0x10
Gamma-valley effective mass
e 0 = 8.7 , e i = 4.886
4
e 0 = 7.8 , e i = 4.086 4.0x10
4 0.28 m 0
4.0x10
e 0 = 6.9 , e i = 3.186 0.32 m 0
0.36 m 0
0.0 0.0
7 7 7 7 8 7 7 7 7 8
0.0 2.0x10 4.0x10 6.0x10 8.0x10 1.0x10 0.0 2.0x10 4.0x10 6.0x10 8.0x10 1.0x10

Electric field (V/m) Electric field (V/m)

Figure 5: Calculated steady-state electron drift velocity Figure 6: Calculated steady-state electron drift velocity
in bulk Al0.2 Ga0.8 N as a function of applied electric field in bulk Al0.2 Ga0.8 N as a function of applied electric field
with the dielectric constants as a parameter. with the Γ-valley effective mass as a parameter.

average carrier mass is greatly increased since the ma- The effects of the dielectric constants on the car-
jority of the electrons reside in the satellite valleys rier velocities is shown in Fig. 5. The low-frequency
rather than within the Γ-valley at virtually all applied dielectric constant is varied such that the resulting dif-
fields. ference of the reciprocals is ∼ ± 30 %. It is interesting
Similar behavior can be induced by artificially to note the threshold field shifts to lower values as the
changing the effective masses in the satellite valleys to difference decreases. Varriations in the dielectric con-
much larger values, as shown in Fig. 3. The masses in stants only influence the strength of the polar optical
the satellite valleys are higher resulting in a precipi- scattering rate and, otherwise, have no effect on the
tous drop in the drift velocity over the full range of the transport properties.
applied electric field. In this case, even though fewer In Fig. 6, the effect of variations in the Γ-valley
electrons reside in the satellite valleys at low fields, effective mass on the drift velocity is presented. Again,
the vastly increased mass in each valley dramatically the peak velocity is highly effected by the Γ-valley
lowers the average drift velocity. mass, yet the threshold field shows some dependence
In direct dap semiconductors like group III nitrides, on it. A comparison between figures 1 to 6, show that
the most important scattering mechanism within the some parameters seem to influence the electron drift
central valley, in the absence of ionized impurities, is velocity more than others, particularly in determining
polar optical phonon scattering which depends upon the peak velocity.
the values of the dielectric constants, electron effective
mass, and the optical phonon energy. In the following CONCLUSIONS
the effects of varing each of these parameters on the
electron drift velocity is calculated. Electron transport at 300 K in bulk Al0.2 Ga0.8 N has
The electrons achieve a steady-state energy distri- been simulated using an ensemble Monte Carlo simu-
bution through the competing processes of field heat- lation. Using valley models to describe the electronic
ing and cooling via phonon emission. The steady-state bandstructure, the effect of various material parame-
occurs when these two processes are exactly balanced. ters, polar optical phonon energy, dielectric constants
If either the field or the scattering rate is altered, the and effective masses on the calculated velocity-field
average energy of the distribution is shifted accord- characteristics is assessed. It is found that the peak
ingly. Hence, if the scattering rate is decreased, the drift velocity is most influenced by the optical phonon
average energy of the electron system increases and energy and the intervalley separation energies.
vice versa. The effect of the polar optical phonon en- The phonon energy not only affects the polar optical
ergy on the velocity is presented in Fig. 4. As the scattering rate but determines the amount of energy
phonon energy decreases the peak velocity decrease as exchanged between the electron gas and the lattice
well. This is due to the fact that the scattering rate per collision. Both the threshold field for intervalley
increases directly with increasing phonon energy. The transfer, as well as the peak steady-state carrier veloc-
electrons are cooled more effectively by the enhanced ity, are determined by how well the electrons are con-
scattering rate and, therefore, fewer are heated to suf- fined to the central valley. Both the intervalley sepa-
ficient energy for intervalley transfer, resulting in a ration energy and the optical phonon scattering rate,
greater average drift velocity. which provide the principle energy exchange mecha-

0104-4
5 Effect of Various Material Parameters on the...

nism between the electron gas and the lattice, deter-

mine the degree of confinement. If the rate of cooling
by the optical phonon energy, the electrons are bet-
ter confined and larger peak velocities are possible. If
the phonon scattering rate is insufficient to contain
the distribution within the central valley, intervalley
transfer readily occurs leading to a decrease in both
the peak velocity and threshold field.

ACKNOWLEDGMENTS

AF would like to thank for partial supports of this

work by Tarbiat Moallem University of Sabzevar.
JTCS

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