phys. stat. sol. (b) 234, No.

3, 730733 (2002)

Exciton Confinement in GaN/AlGaN Quantum Wells

Enhanced by Non-Abrupt Interfaces
E. W. S. Caetano, V. N. Freire1 , and G. A. Farias2

Departamento de Fsica, Universidade Federal do Ceara, Centro de Ciencias,

Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, Ceara, Brazil

(Received July 22, 2002; accepted October 1, 2002)

PACS: 68.65.Fg; 71.35.y; 77.84.Bw

We calculate the confinement properties of excitons in wurtzite and zincblende GaN/Alc Ga1
c N
quantum wells taking into account the existence of graded interfaces and its effects on the strain
and polarizations. The interface related exciton energy blue shift for the wurtzite phase is practi-
cally independent of the well width, indicating that this behavior is due to the local graded inter-
face related strain attenuation. For the zincblende phase, the graded interface effects decrease
strongly when the well width is larger, resulting in the absence of interface related exciton energy
blue shift in the case of wells thicker than 100

A.

Introduction The optoelectronic properties of III-nitrides have undergone a great im-

provement in the last decade. They can operate in harsh environments thanks to their
superior thermal and structural quality. Blue and violet light-emitting diodes (LEDs)
and laser diodes (LDs) have been successfully built using GaN active medium struc-
tures. Effects of the strong spontaneous polarization together with the piezoelectric
polarization are responsible for huge electric fields inside gallium nitride based hetero-
structures [1]. These electric fields in GaN/AlGaN quantum wells have been con-
firmed experimentally [2]. At the same time, it was shown the existence of non-abrupt
interfaces 720
A wide in GaN/AlGaN heterostructures [3, 4]. In previous works on
carrier confinement in GaN/AlGaN quantum wells, the existence of the above men-
tioned internal electric fields and the strain attenuation due to the existence of graded
interfaces was not considered [5, 6]. To the knowledge of the authors, there is no single
work in the literature addressing the question on how the existence of graded interfaces
modifies the strain, polarizations and carriers confinement in GaN/AlGaN quantum wells
(QWs).
In this work, we present a theoretical calculation of the confinement properties of
excitons in wurtzite and zincblende GaN/AlGaN QWs taking into account the existence
of graded interfaces and, in the case of wurtzite phase, its effects on the strain and
polarizations. In our approach, we have solved numerically the Schro odinger equation in
the effective potential approximation [7], and found the binding and total exciton en-
ergy for quantum wells 30150
A wide with graded interfaces 1015
A thick. We de-
monstrate that by considering the existence of graded interfaces in our model for the
GaN/AlGaN single quantum well, a strong blue shift in the confined exciton energy
occurs and, for the wurtzite phase, it is dramatically increased when the built-in electric
field is present, becoming practically independent of the well width.
1
) Corresponding author; Phone: 55 85 288 9937; Fax: 55 85 288 9450; e-mail: valder@fisica.ufc.br
2
) e-mail: gil@fisica.ufc.br

# 2002 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 0370-1972/02/23412-0730 $ 17.50.50/0
phys. stat. sol. (b) 234, No. 3 (2002) 731

Method We have restricted our calculations to the electronheavy hole exciton en-
ergy. Within the effective mass approximation, the exciton Hamiltonian is given by
2


^
h 1 @ @ 1 @2 h2 @ 1 @
H q 2

2me
h q @q @q q @f2 2 @ze m? e z e @z e
2

h @ 1 @ e2

V e z e Vh zh
h i1=2 ;
2 @zh m? h zh @zh 4pEe0 q2 ze
zh 2
1
where q, f, and za (a e for electrons, and a h for heavy holes) are the relative
electron-heavy-hole cylindrical coordinates; m? ?
e ze and mh zh are the electron and
heavy-hole effective masses along the growth direction ([0001] for the wurtzite phase,
and [001] for the zincblende phase), respectively; E is the dielectric constant for the
k k k k
material inside the quantum well, and me
h me ze mh ze =me ze me zh is the
k
in-plane reduced effective mass of the electron-heavy-hole pair (ma za is the effective
mass for the a-type carrier along the plane perpendicular to the growth direction).
The confinement potential Va za is given by
za
qa PPZ z0 PSP z0
PAlGaN
Va za Qa Eg za
EGaN
g SP
dz0 ; 2
e0 Ez0
0

where Qa is the band offset for the a-type carrier; Eg za and EGaN
g are, respectively,
the band gap for the alloy Alcz Ga1
cz N at za and the GaN band gap; qa is the
a-type carrier electric charge; PSP z and PPZ z are, respectively, the spontaneous
and piezoelectric polarizations at z; PAlGaN
SP is the spontaneous polarization for the
AlGaN alloy at the well barriers, and Ez is the dielectric constant for the
alloy Alcz Ga1
cz N; e0 is the vacuum permittivity. We note that the integral in this
expression is used only in the case of wurtzite heterostructures because the more sym-
metrical zincblende phase has no polarization effects. The quantum well Al molar frac-
tion (c) at z is assumed to be

   
Al 1 22z
s 22L
z
s
cz c 1
erf erf ; 3
2 s s
where cAl is the Al molar fraction at the quantum well barriers, s is the thickness of
the non-abrupt interfaces and L is the well width. The band gap for the alloy Alc Ga1
c N
is obtained through linear interpolation of the AlN and GaN corresponding data cor-
rected by a bowing parameter, as in reference [5]. The remaining parameters were
linearly interpolated (Vegard Law) when necessary. The piezoelectric and spontaneous
polarizations are calculated according to reference [1], using the data therein. The effec-
tive masses, band offsets and bowing parameter are the ones given in reference [5].
Exciton energies and wavefuncions are found numerically using the effective potential
method [7].

Results In our graded quantum well model, the resulting effect of the non-abrupt inter-
faces is to strength the carriers confinement, shifting their energy levels in comparison to
those of an abrupt well. At the same time, the existence of graded interfaces reduces
732 E. W. S. Caetano et al.: Exciton Confinement in GaN/AlGaN Quantum Wells

Fig. 1. Exciton energy (EEXC ) and exciton

energy blue shift (DEEXC ) for zincblende
and wurtzite GaN/Al0:2 Ga0:8 N non-abrupt
single quantum wells. Arrows indicate the
corresponding vertical axis. Solid lines:
s 0
A, dashed lines: s 10

A, dotted
lines: s 0

A

locally the strain and smoothes the

spontaneous polarization variation
along the growth direction of wurtzite
QWs. The calculated total exciton
energy (EEXC ) and its blue shift caused
by the interfacial smoothness is shown
in Fig. 1 for both phases, zincblende
and wurtzite, where DEEXC L; s
EEXC L; s
EEXC L; s 0 is the
exciton energy blue shift. In the case of
zincblende QWs, the exciton energy
dependence on the well width indicates
that the existence of graded interfaces
is relevant only for well widths smaller than 80

A. For a graded interface 15
A thick, there
is an energy blue shift of approximately 120 meV in comparison with the abrupt QW.
The exciton energy for the wurtzite GaN/Al0:2 Ga0:8 N QW presents a strong red shift
when the well width is increased, as observed at the bottom of Fig. 1. This red shift is
provoked by a huge electric field (2 MV cm
1 ) inside the quantum well mainly due to
the difference of spontaneous polarizations between AlN and GaN. When the existence
of graded interfaces is take into account, the exciton energy is raised by as much as
200 meV (s 10
A). This exciton energy blue shift is practically independent of the
well width, in sharp contrast with the results observed for the zincblende phase. This is
a consequence of the smooth spontaneous polarization transition along the non-abrupt
interfaces and the local strain attenuation, which decrease both the spontaneous and
piezoelectric contributions to the internal electric field.

Fig. 2. Exciton binding energy (left)

and exciton total energy (right) for
wurtzite GaN/Alc Ga1
c N abrupt and
non-abrupt single quantum wells for
three different Al (c 0.2, 0.3, 0.4)
molar fractions at the QW barriers.
Open symbols: s 0
A, solid symbols:
s 10
A. Squares: c 0.2, circles:
c 0.3, triangles: c 0.4
phys. stat. sol. (b) 234, No. 3 (2002) 733

Figure 2 depicts the exciton binding (left) and total (right) energy for wurtzite GaN/
Alc Ga1
c N quantum wells, with c 0.2, 0.3 and 0.4, and interface thicknesses of 0
A
(abrupt) and 10
A. It can be observed that QWs with higher Al concentrations at the
barriers present larger values for the exciton binding energy (EB ) and smaller values
for the exciton total energy. For an abrupt quantum well, EB ranges from 39 meV (c
0.4, L 7
A) to 8 meV (c 0.2, L 90
A). Again, the inclusion of a graded interface
in the QW model leads to a blue shift of the exciton energy, which is practically inde-
pendent of the QW width (the curves for the abrupt and non-abrupt case for a given c
are parallel), but increases with c, reaching to as much as 240 meV when c 0:4.

Conclusions Our results indicate that the existence of graded interfaces in GaN/Al-
GaN QWs must be taken into account for a better understanding of the carrier confine-
ment and recombination mechanisms in these heterostructures. Graded interfaces are
particularly important for wurtzite QWs, where there is a strong exciton energy blue
shift related to the way the existence of graded interfaces modify the internal polariza-
tions. For QWs with larger Al molar fraction at the barriers, the existence of graded
interfaces produces stronger blue shifts.

Acknowledgements E. W. S. Caetano would like to acknowledge the fellowship re-

ceived from CAPES for the development of this work. V. N. Freire and G. A. Farias
would like to acknowledge the financial support received from the Science Funding
Agency of the Ceara (FUNCAP) state in Brazil, the Brazilian National Research Coun-
cil (CNPq) under contract NanoSemiMat/CNPq # 550.015/01-9, and the Ministry of
Planning (FINEP) under contract CTPETRO/FINEP # 65.00.02.80.00.

References
[1] F. Bernardini, V. Fiorentini, and D. Vanderbilt, Phys. Rev. B 56, R10024 (1997).
[2] G. Traetta, A. Di Carlo, A. Reale, P. Lugli, M. Lomascolo, A. Passaseo, R. Cingolani,
A. Bonfiglio, M. Berti, E. Napolitani, M. Natali, S. K. Sinha and A. V. Drigo, J. Cryst. Growth
230, 492 (2001).
[3] C. Kisielowski, Z. Liliental-Weber, and S. Nakamura, Jpn. J. Appl. Phys. 36, 6932 (1997).
[4] T. Shirasawa, N. Mochida, A. Inoue, T. Honda, T. Sakaguchi, F. Koyama, and K. Iga, J. Cryst.
Growth 189/190, 124 (1998).
[5] H. Wang, G. A. Farias, and V. N. Freire, Phys. Rev. B 60, 5705 (1999), and references therein.
[6] H. Wang, G. A. Farias, and V. N. Freire, Solid State Commun. 110, 587 (1999).
[7] J.-W. Wu, Solid State Commun. 69, 1057 (1989).