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3, 730–733 (2002)

**Exciton Confinement in GaN/AlGaN Quantum Wells
**

Enhanced by Non-Abrupt Interfaces

E. W. S. Caetano, V. N. Freire1 Þ, and G. A. Farias2 Þ

**Departamento de Fı́sica, Universidade Federal do Ceará, Centro de Ciências,
**

Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, Ceará, 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 Ga1c 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 7–20 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 30–150 A wide with graded interfaces 10–15 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 $ 17.50þ.50/0

respectively. The remaining parameters were linearly interpolated (Vegard Law) when necessary. f. 3 (2002) 731 Method We have restricted our calculations to the electron–heavy hole exciton en- ergy. ð2Þ e0 Eðz0 Þ 0 where Qa is the band offset for the a-type carrier. s is the thickness of the non-abrupt interfaces and L is the well width. Results In our graded quantum well model. Within the effective mass approximation. and a ¼ h for heavy holes) are the relative electron-heavy-hole cylindrical coordinates. respectively. the existence of graded interfaces reduces . (b) 234. band offsets and bowing parameter are the ones given in reference [5]. ð3Þ 2 s s where cAl is the Al molar fraction at the quantum well barriers. the exciton Hamiltonian is given by 2 ^ ¼ h 1 @ @ 1 @2 h2 @ 1 @ H q þ 2 2meh q @q @q q @f2 2 @ze m? e ðz e Þ @z e 2 h @ 1 @ e2 þ V e ðz e Þ þ Vh ðzh Þ h i1=2 . At the same time. 2 @zh m? h ðzh Þ @zh 4pEe0 q2 þ ðze zh Þ2 ð1Þ where q. Eg ðza Þ and EGaN g are.phys. sol. the band gap for the alloy AlcðzÞ Ga1cðzÞ N at za and the GaN band gap. stat. m? ? e ðze Þ and mh ðzh Þ are the electron and heavy-hole effective masses along the growth direction ([0001] for the wurtzite phase. The band gap for the alloy Alc Ga1c N is obtained through linear interpolation of the AlN and GaN corresponding data cor- rected by a bowing parameter. The effec- tive masses. as in reference [5]. shifting their energy levels in comparison to those of an abrupt well. e0 is the vacuum permittivity. PSP ðzÞ and PPZ ðzÞ are. The quantum well Al molar frac- tion (c) at z is assumed to be Al 1 2ð2z sÞ 2ð2ðL zÞ sÞ cðzÞ ¼ c 1 erf þ erf . using the data therein. E is the dielectric constant for the k k k k material inside the quantum well. Exciton energies and wavefuncions are found numerically using the effective potential method [7]. and EðzÞ is the dielectric constant for the alloy AlcðzÞ Ga1cðzÞ N. the resulting effect of the non-abrupt inter- faces is to strength the carriers confinement. and za (a ¼ e for electrons. No. 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. and [001] for the zincblende phase). the spontaneous and piezoelectric polarizations at z. The piezoelectric and spontaneous polarizations are calculated according to reference [1]. qa is the a-type carrier electric charge. respectively. The confinement potential Va ðza Þ is given by zða qa PPZ ðz0 Þ þ PSP ðz0 Þ PAlGaN Va ðza Þ ¼ Qa ðEg ðza Þ EGaN g Þ þ SP dz0 . PAlGaN SP is the spontaneous polarization for the AlGaN alloy at the well barriers. and meh ¼ me ðze Þ mh ðze Þ=ðme ðze Þ þ me ðzh ÞÞ is the k in-plane reduced effective mass of the electron-heavy-hole pair (ma ðza Þ is the effective mass for the a-type carrier along the plane perpendicular to the growth direction).

dashed lines: s ¼ 10 A. For a graded interface 15 A thick. 1. 0.2. Caetano et al. S. 1.: Exciton Confinement in GaN/AlGaN Quantum Wells Fig. The calculated total exciton energy (EEXC ) and its blue shift caused by the interfacial smoothness is shown in Fig. Fig. The exciton energy for the wurtzite GaN/Al0:2 Ga0:8 N QW presents a strong red shift when the well width is increased. Open symbols: s ¼ 0 A. When the existence of graded interfaces is take into account. triangles: c ¼ 0. 1 for both phases. which decrease both the spontaneous and piezoelectric contributions to the internal electric field.4 .3. sÞ EEXC ðL. as observed at the bottom of Fig. in sharp contrast with the results observed for the zincblende phase. Solid lines: s ¼ 0 A.2. W.732 E. This is a consequence of the smooth spontaneous polarization transition along the non-abrupt interfaces and the local strain attenuation. there is an energy blue shift of approximately 120 meV in comparison with the abrupt QW.4) molar fractions at the QW barriers. sÞ ¼ EEXC ðL. s ¼ 0Þ is the exciton energy blue shift. 2. This exciton energy blue shift is practically independent of the well width. solid symbols: s ¼ 10 A. 0. where DEEXC ðL. the exciton energy is raised by as much as 200 meV (s ¼ 10 A). This red shift is provoked by a huge electric field (’2 MV cm1 ) inside the quantum well mainly due to the difference of spontaneous polarizations between AlN and GaN. Exciton energy (EEXC ) and exciton energy blue shift (DEEXC ) for zincblende and wurtzite GaN/Al0:2 Ga0:8 N non-abrupt single quantum wells. circles: c ¼ 0. In the case of zincblende QWs.3. Exciton binding energy (left) and exciton total energy (right) for wurtzite GaN/Alc Ga1c N abrupt and non-abrupt single quantum wells for three different Al (c ¼ 0. dotted lines: s ¼ 0 A locally the strain and smoothes the spontaneous polarization variation along the growth direction of wurtzite QWs. zincblende and wurtzite. Squares: c ¼ 0. Arrows indicate the corresponding vertical axis. 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.

the existence of graded interfaces produces stronger blue shifts.00. Bonfiglio. [5] H. Mochida. Growth 189/190.phys. A. Honda. Phys. Berti. L ¼ 90 A). the Brazilian National Research Coun- cil (CNPq) under contract NanoSemiMat/CNPq # 550. Freire and G. (b) 234. Lugli. 6932 (1997). Reale. Traetta.2. Acknowledgements E. [2] G. Wu. Wang. 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. N. Passaseo. and D. F. Rev. Kisielowski.015/01-9. Lomascolo. Bernardini.80. [7] J. Di Carlo. 110. V. No. 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. Vanderbilt. Solid State Commun.3 and 0. Sakaguchi. A. R10024 (1997). N. Rev. N. Cryst. A. Again. 69. S. L ¼ 7 A) to 8 meV (c ¼ 0. and V. G. but increases with c. Farias. Cingolani. Shirasawa. J. Liliental-Weber. For an abrupt quantum well. V. and S.4. M. B 56. Sinha and A. T. Inoue. V. Phys. the inclusion of a graded interface in the QW model leads to a blue shift of the exciton energy. M. Farias.00. Iga.4. J. K. 492 (2001). References [1] F. R. Fiorentini. Growth 230. Phys. and the Ministry of Planning (FINEP) under contract CTPETRO/FINEP # 65. and references therein. Graded interfaces are particularly important for wurtzite QWs. J. and interface thicknesses of 0 A (abrupt) and 10 A. 5705 (1999). E. P. A.-W. Drigo. 36. reaching to as much as 240 meV when c ¼ 0:4. M. Koyama. [3] C. Jpn. . 0. stat. A. 3 (2002) 733 Figure 2 depicts the exciton binding (left) and total (right) energy for wurtzite GaN/ Alc Ga1c N quantum wells.02. N. G. EB ranges from 39 meV (c ¼ 0. Caetano would like to acknowledge the fellowship re- ceived from CAPES for the development of this work. and V. Z. Freire. 587 (1999). 124 (1998). Nakamura. W. A.2. T. where there is a strong exciton energy blue shift related to the way the existence of graded interfaces modify the internal polariza- tions. Natali. Farias would like to acknowledge the financial support received from the Science Funding Agency of the Ceará (FUNCAP) state in Brazil. B 60. Napolitani. and K. Wang. sol. A. which is practically inde- pendent of the QW width (the curves for the abrupt and non-abrupt case for a given c are parallel). [6] H. S. with c ¼ 0. For QWs with larger Al molar fraction at the barriers. A. Appl. Freire. [4] T. Cryst. 1057 (1989). Solid State Commun.

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