Tables from Chapter 4:

"Optical properties and electronic structure of wide band gap II-VI

semiconductors"
by
I. Hernández-Calderón
in
II-VI Semiconductor Materials and their Applications,
Edited by Maria C. Tamargo, Taylor and Francis New York, 113 –170 (2002).

Volume 12 of Optoelectronic Properties of Semiconductors and Superlattices Series

M.O. Manasreh, Series Editor

TABLE LIST:
Table 1. Crystal structural properties.
Table 2. Varshni Parameters for the modeling of Eg(T)
Table 3. Parameters for the modeling of Eg(T) following VLC
Table 4. Parameters for the modeling of Eg(T) following OC
Table 5. Data collection of the band gap of zincblende wide band gap II-VI semiconductors.
Table 6. EA transitions of wurzite wide band gap II-VI semiconductors.
Table 7. Reference values for the lattice constant (a, c), E0 and ∆0 values for wide band gap II-VI
semiconductors. EA (= E0), EB, and EC refer to wurzite crystals.
Table 8. Elastic stiffness constants and deformation potential of zincblende II-VI wide band gap
semiconductors.
Table 9. Calculated values for the shift of optical transitions at Γ of pseudomorphic heterostructures of II-
VI semiconductors on GaAs(100).
Table 10. Bowing parameters for Eg(x) of II-VI wide band gap ternary zincblende alloys.
Table 11. Experimental free exciton binding (E1) and PL (X) transition energies, and calculated binding
energies and modified Bohr radius of wide band gap II-VI semiconductors at the Γ point.
Table 12. Bound exciton binding energies and their optical transitions in zincblende wide band gap II-VI
semiconductors.
Table 13. Donor excitation energies in ZnSe

Notes:
1. This document is only for internal use of the NanoSem Laboratory at the Physics
Department of Cinvestav.
2. The references were removed to avoid problems with the compilation of the document
file, they can be found in the cited book.
 2

Table 1. Crystal structural properties. Lattice parameters a, c, c/a, bond length d, and bond ratio γ. All
dimensions in Å.

Zincblende Wurzite
Space group: Td2 − F 43m C − P 6 3 mc
4
6v

Compound a d a c c/a γ d
BeS 4.864 2.106 - - - - -
BeSe 5.138 2.224 - - - - -
BeTe 5.617 2.432 - - - - -
CdS 5.835 2.527 4.137 6.714 1.623 1.005 2.528
CdSe 6.050 2.620 4.30 7.013 1.631 1.006 2.63
CdTe 6.478 2.805 4.572 7.484 1.637 2.802
HgS 5.872 2.543 - - - -
HgSe 6.085 2.635 - - - - -
HgTe 6.460 2.797 - - - - -
MgS 5.620 2.434 - - - - -
MgSe 5.890 2.550 - - - - -
MgTe 6.280 2.719 - - - -
ZnO - - 3.253 5.213 1.603 1.008 1.980
ZnS 5.406 2.341 3.811 6.235 1.636 - 2.335
ZnSe 5.668 2.454 4.003 6.540 1.634 - 2.453
ZnTe 6.103 2.643 4.310 7.090 1.645 - 2.646

Si 5.431 2.352 3.80 6.281 1.653 2.34

Ge 5.657 2.450 - - - - -
α-Sn 6.489 2.810 - - - - -
AlAs 5.639 2.442 - - - - -
GaAs 5.653 2.448 - - - - -
GaN 4.515 1.955 3.186 5.178 1.625 - -
GaP 5.447 2.359 - - - - -
GaSb 6.094 2.638
InAs 6.058 2.623 4.274 7.001 1.638 - 2.620
InN 3.562 5.899 1.656 - 2.192
InP 5.869 2.541 - - - - -
InSb 6.479 2.805 - - - - -

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 3

Table 2. Varshni Parameters for the modeling of Eg(T)

Compound Eg(0) (eV) α (meV/K) β (K) Ref.
h-CdS 2.588 ± .001 0.386 103
c-CdSe 1.772±0.005 0.37±0.03 150±40
c-CdSe 1.766 ± .003 0.696 281
h-CdSe 1.834± .003 .424± .02 118± 40
c-CdTe 1.602± .004 0.46± .07 160.1
c-ZnS 3.8440 0.632 254
c-ZnS 3.842±0.003 0.88±0.05 460±40
c-ZnSe 2.8271 0.558 187
c-ZnSe 2.825±0.002 0.67±0.05 270±90
c-ZnSe 2.820 ± 0.005 0.73 ± 0.04 295 ± 35
c-ZnTe 2.3960 0.549 159
c-ZnTe 2.394 0.63 210
c=cubic, h=hexagonal

Table 3. Parameters for the modeling of Eg(T) following VLC

Compound Eg(0) (eV) EB (eV) Θ (K) REF.

h-CdSe 1.849 ± 0.003 0.036 ± 0.005 179 ± 40
c-ZnS 3.8393 0.0733 272
c-ZnSe 2.8243 0.0516 209
c-ZnSe 2.800 ± 0.005 0.073 ± 0.004 260 ± 10
c-ZnTe 2.3937 0.0375 163
c=cubic, h=hexagonal.

Table 4. Parameters for the modeling of Eg(T) following OC

Eg(0) (eV) S
COMPOUND ω , MEV REF.

c-CdSe 1.764 2.83 18.9

c-CdTe 1.608 1.68 5.8
c-ZnS 3.836 2.82 16.1
c-ZnSe 2.818 3.12 15.1
c-ZnTe 2.390 2.29 10.8
h-CdS 2.568 1.54 13.9
h-CdSe 1.849 2.94 25.4
h-ZnS 3.929 4.3 17.1
c=cubic, h=hexagonal

Tables from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band
gap II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 4

Table 5. Data collection of the band gap of zincblende wide band gap II-VI semiconductors.

Low temperature Room temperature

Compound Eg (eV) T (K) Ref. Eg (eV) T (K) Ref.
BeS 2.75i*, 5.51d* 0
BeSe 2.39i*, 4.72d* 0 5.15d 300
BeTe 1.80i*, 3.68d* 0 2.8i 300
CdS 2.48 297
2.50 297
2.45 297
2.42 297
CdSe 1.75 10 1.66 297
1.765 9 1.655 ± .005 297
1.78 5 1.692 300
1.74 297
CdTe 1.6063 1.64 1.509± .005 297
1.598 5 1.509 300
1.608 0 1.511± .008 300
1.509 ± .002 300
MgS 4.45± .02 297
MgSe 3.59 297
4.0 300
MgTe 3.5 300
3.49 300
ZnS 3.841± .001 0 3.741± .004 300
3.78 19 3.68 295
3.85 19 3.74 295
3..84 4.2 3.723± .001 297
ZnSe 2.8252± .0004 0 2.722± .003 300
2.821 9 2.70 295
2.8237 ± .0005 12 2.704± .001 297
2.820 5 2.730 300
2.82 10 2.69 297
2.8201± .0004 1.6 2.70 300
ZnTe 2.3944±.0004 0 2.290± .002 300
2.3941± .0004 1.6 2.28 2.93
2.392 5 2.250 300
2.392 ± .001 12 2.271 ± .003 300
α-Sn 0
Ge 0.785 0 0.664 291
Si 1.17i 1.1242i 300
GaAs 1.52 1.415 ± .001 300
InAs 0.418 4.2 0.354 295
InP 1.4236 1.6 1.344 300
InSb 0.2368 2 0.169 300
*= theory, i=indirect gap, d=direct gap

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 5

Table 6. EA transitions of wurzite wide band gap II-VI semiconductors.

Low temperature Room temperature

Compound Eg (eV) T (K) Ref. Eg (eV) T (K) Ref.
h-CdS 2.5827 1.2 2.485 300
2.596 0
h-CdSe 1.849 0 1.756 300
1.829 80 1.751 293
h-ZnO 3.4376 1.6 3.37 297
h-ZnS 3.929 0 3.772 300
3.9107 3.76 300
3.903* 4.2
h-ZnSe 2.874 4.2 2.834 300

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide

band gap II-VI semiconductors", in II-VI Semiconductor Materials and their
Applications, Taylor and Francis New York, 113 –170 (2002).
 6

Table 7. Reference values for the lattice constant (a, c), E0 and ∆0 values for wide band gap II-VI
semiconductors. EA (= E0), EB, and EC refer to wurzite crystals. All energy values in eV.

Zincblende a (RT) (Å) E0 (LT) E0 (RT)

∆C0
BeS 4.864 2.75i*
BeSe 5.137 2.39i* 5.1
BeTe 5.617 1.80i* 2.8i
CdS 5.835 2.48 0.07
CdSe 6.050 1.77 1.66 0.42
CdTe 6.478 1.60 1.51 0.91
MgS 5.620 4.45
MgSe 5.890 4.0
MgTe 6.280 3.5
ZnS 5.406 3.84 3.74 0.067
ZnSe 5.668 2.82 2.70 0.42
ZnTe 6.103 2.39 2.29 0.97
Wurzite a(RT) E0 (LT) E0 (RT) EA-EB
∆H
0 =EB-EC
c(RT)
h-CdS 4.137 2.59 2.49 0.063 0.016
6.714
h-CdSe 4.300 1.85 1.76 0.405 0.026
7.013
h-ZnO 3.253 3.44 3.37 0.039 0.003
5.213
h-ZnS 3.811 3.91 3.77 0.088 .029
6.235
h-ZnSe 4.003 2.87 2.83
6.540
*= theory, i=indirect gap

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 7

Table 8. Elastic stiffness constants and deformation potential of zincblende II-VI wide band gap semiconductors.

Compound c11 (1010 Pa) c12 (1010 Pa) Ref. a (eV) b (eV) Ref.
CdSe 6.67 4.63 -3.664 -0.8
CdTe 5.351 3.681 -4.52+ -1.1+
ZnS 1.067 0.666 -4.0 -0.62
ZnSe 8.52 5.17 -4.53 -1.14
ZnTe 7.13 4.07 -5.8 -1.8
BeS 1.84+ 0.75+
BeSe 1.49+ 0.59+
BeTe 1.11+ 0.43+
GaAs 11.9 5.38 -8.93 -1.76
*the elastic stiffness constants are the average of the values given in Refs. ___.
+
theoretical calculations.

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 8

Table 9. Calculated values for the shift of optical transitions at Γ of pseudomorphic

heterostructures of II-VI semiconductors on GaAs(100).

System ε (10−2) ∆EHH (meV) ∆ELH (meV) ∆ESO (meV)

CdSe/GaAs 6.6 21.7 325 94.5
CdTe/GaAs 12.7 38.8 8.6 213
ZnS/GaAs - 4.6 - 73.7 -112.6 -225.8
ZnSe/GaAs 0.265 2.75 16.3 9.2
ZnTe/GaAs 7.37 82.8 769 249

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 9

Table 10. Bowing parameters for Eg(x) of II-VI wide band gap ternary zincblende alloys. bav refers to the
average of the given values.

Ternary b (eV) Ref. bav

BeZnSe ≈ 0a
CdSeTe 0.755, 0.87 0.83
CdSSe 0.53, 0.54 0.54
CdSTe 1.84, 1.73, 1.74 1.77
CdZnS 0.6b, 0.3 0.45
CdZnSe 0.30, 0.35, 0.35 0.33
CdZnTe 0.153c, 0.33, 0.342, 0.463 0.32
MgZnSe 0.4, 0.47 0.44
MgZnTe 0.69 0.69
ZnSeTe 1.28, 1.7, 1.35, 1.23, 1.251 1.36
ZnSSe 0.56, 0.63, 0.456. 0.68, 0.510 0.57
ZnSTe 2.4, 2.7, 3.0 2.7
a: low berylium (x < 0.4) content, b: not a homogeneous cubic sample. c: average of 12 and 300 K values.

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 10

Table 11. Experimental free exciton binding (E1) and PL (X) transition energies, and calculated binding energies and
modified Bohr radius of wide band gap II-VI semiconductors at the Γ point.

Experimental Theory Material parameters

E1 (meV) Ref. X (eV) E1 (meV) aH (Å) me/m0 mhh/m0 ε0
CdS 16.9 45.3 0.14 0.51 9.4*
CdSe 15 13.0 57.5 0.11 0.45 9.6
CdTe 11 1.595 - 1.597 10.4 70.6 0.09 0.40 9.8
ZnS 38 ± 1 3.80 - 3.82 37.8 22.4 0.34 0.49* 8.5
ZnSe 20.0 ± 0.3 2.800 -2.804 20.1 41.1 0.145 0.49 8.7
ZnTe 12.8 ± 0.2 2.380 - 2.381 14.2 51.9 0.12 0.60 9.8
h-CdS 29 ± 1 2.551 - 2.553A 26.7 28.7 0.23 0.7 9.4
h-CdSe 15 1.824 - 1.827 14.9 51.9 0.12 0.45 9.3
h-ZnO 59 3.376 - 3.378A 42.5 21.7 0.28 0.59 7.8
h-ZnS ~ 40 3.79 - 3.81A 41.1 28.5 0.28 0.49 9.6
*parameter of the hexagonal structure. A: 1s exciton of A-band in hexagonal semiconductors.

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 11

Table 12. Bound exciton binding energies and their optical transitions in zincblende wide band gap II-VI
semiconductors. Most of the values based on data of Ref. __ and references therein.

Donors Acceptors
Material 0
E (meV)
B
(D0, X) (eV) 0
E (meV)
B
(A0, X) (eV)
CdTe 0.6 - 2.9 1.593 - 1.596 6.1 - 7.8 1.588 - 1.591
ZnS 9 (I) 3.785 - 3.792 7 - 30 3.776 - 3.793
ZnSe 4.5 - 5.1 (Al) 2.797 - 2.798 9.4 -10.2 (Na) 2.788 - 2.793
3.8 - 5 (Ga) 2.794 - 2.797 10.8 - 12 (Li) 2.790 - 2.792
4.5 - 4.8 (Cl) 2.795 - 2.797 9 - 11 (N) 2.790 - 2.792
4.9 - 5.2 (P) 2.796 - 2.798
17 - 21 (Cu) 2.782 - 2.785
5.5 (VSe) 2.7954 16.4 - 19.4 (VZn) 2.780 - 2.784
ZnTe 3.4 - 6 2.372 - 2.376 4.5 - 12 2.367 - 2.374

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).
 12

Table 13. Donor excitation energies in ZnSe from Refs. __ and references therein. Energies in meV.

Al Cl Ga In
1s - 2s 18.84 - 18.91 19.32 - 19.36 20.16 - 20.22 20.89 - 20.92
1s - 2p 18.96 - 19.16 19.64 - 19.71 20.71 - 21.1 21.65 - 21.75
1s - 3s 22.59 24.13 - 24.18 25.03
1s - 3p 22.75 24.33 - 24.7 25.32

Table from: I. Hernández.Calderón, "Optical properties and electronic structure of wide band gap
II-VI semiconductors", in II-VI Semiconductor Materials and their Applications, Taylor and
Francis New York, 113 –170 (2002).