Journal of Materials Physics and Chemistry, 2014, Vol. 2, No.

2, 20-27
Available online at http://pubs.sciepub.com/jmpc/2/2/2
Science and Education Publishing
DOI:10.12691/jmpc-2-2-2

Simplistic Theoretical Model for Optoelectronic

Properties of Compound Semiconductors
Suresh Pal1, Rajendra Kumar Tiwari1, Dinesh Chandra Gupta1, Ajay Singh Verma2,*
1

Department of Physics, Jiwaji University, Gwalior, India

Department of Physics, Banasthali Vidyapith, Rajasthan, India
*Corresponding author: [email protected]

Received August 19, 2014; Revised October 13, 2014; Accepted October 15, 2014

Abstract In order to enhance the viability of this paper for that issue, we suggest adding this to the beginning of
the abstract: Binary semiconductors with (AIIBVI and AIIIBV) composition and ternary semiconductors (AIBIIIC2VI
and AIIBIVC2V) composition, owing to their devices such as photonic crystals, wave guides, solar cells and detectors,
are technologically important materials. The recent successful fabrication of the blue-green laser diode based on
these compounds has renewed interest in their opto-electronic properties. In this paper we present a relationship to
evaluate opto-electronic properties such as electronic polarizability (), refractive index (n), band gap (Eg) and
optical electronegativity (*) in terms of product of ionic charges (PIC) and average atomic number of constituent
atoms (Zav) for zinc blende (AIIBVI and AIIIBV) and chalcopyrites (AIBIIIC2VI and AIIBIVC2V) structured solids. The
electronic polarizability (), refractive index (n), band gap (Eg) and optical electronegativity () of these solids
exhibit a linear relationship when plotted against the average atomic number constituent atoms (Zav), but fall on
different lines due to the region of product of the ionic charges (PIC) of the compounds. We have applied the
proposed relation on these solids and found a better agreement with the experimental data as compared to the values
evaluated by earlier researchers so far.
Keywords: referactive index, band gap, optical electronegativity, chalcopyrites
Cite This Article: Suresh Pal, Rajendra Kumar Tiwari, Dinesh Chandra Gupta, and Ajay Singh Verma,
Simplistic Theoretical Model for Optoelectronic Properties of Compound Semiconductors. Journal of Materials
Physics and Chemistry, vol. 2, no. 2 (2014): 20-27. doi: 10.12691/jmpc-2-2-2.

1. Introduction
One of the properties of semiconductors, which are
very important for device applications, is the band gap.
The best values of the band gap are obtained by optical
absorption. If the band gap is sufficiently small, thermal
excitation can promote an electron from the valence band
to the conduction band. If impurities are present in the
band gap, thermal excitation can also be used to excite
an electron from an impurity level to the conduction
band [1,2,3]. Thus, the measurements of electrical
resistance of the specimen as a function of temperature
can be used to determine the band gap of the specimen.
The refractive index of a material is one of the key
parameter for device design in nearly all fields of modern
electronics. Furthermore, it is of fundamental importance
for the behaviour of charge carriers, dopants, defects and
impurities
in
insulators
and
semiconductors.
Electronegativity is one of the useful parameter in
explaining and even predicting many properties related
to the energy and charge distribution in chemical
bonds. The properties include the ionic character, the
charge distribution, the degree of polarity of the bond
dissociation energies, the bond moments and the force
constants [4].

Tetrahedrally coordinated semiconductors of the

chemical formula ANB8-N have been extensively studied
because of their technical and scientific importance and
have the zinc blende crystallographic structure.
Chalcogenide and pnictide semiconductors with the
formula AIBIIIC2VI and AIIBIVC2V have been widely
studied because of their possible technological
applications as photo-voltaic detectors, solar cells, light
emitting diodes, modulators, filters and their use in
nonlinear optics [5,6,7,8].
Recently [9,10,11] numerous attempts have been
made to understand the electronic, mechanical, elastic
and optical properties of these semiconductors. There is
a great deal of interest, both experimental and
theoretical in the solid state properties of
semiconductors. Experimental and also theoretical
methods for calculating these material properties have
been well understood and established for binary and
ternary semiconductors. Due to the difficulties of the
experimental process and its cost as well as difficulties
of getting accurate values of optoelectronic properties
and due to the long process as well as complicated
computational methods and a series of approximations,
such a method has always been the complicated one,
researchers moved to calculate these parameter through
theoretical methods.

Journal of Materials Physics and Chemistry

Theoretical calculations based on empirical relations

have become an essential part of material research. These
relations do not give highly accurate results for each
specific material, but they still can be extremely useful.
In particular, the simplicity of empirical relations allows
a broader class of researchers to calculate useful
properties, and often trends become more evident.
Empirical concepts such as valence, empirical radii,
ionicity and plasmon energy are directly associated with
the character of the chemical bond and thus provide
means for explaining and classifying many basic
properties of molecules and solids [12,13,14].
Recently, Verma and co-authors [15,16,17,18] have
been evaluated the structural, electronic, mechanical and
ground state properties of binary and ternary crystals
with the help of ionic charge theory of solids. Therefore
we thought it would be of interest to give an alternative
explanation for electronic polarizability ( in 3), band
gap (EG in eV), refractive index (n) and optical
electronegativity (*) of compound semiconductors.

2. Previous Theories for the Analysis of

Optoelectronic Properties of Solids
Some
simplistic
theoretical
methods
were
established that can predict electronic polarizability,
band gap, refractive index and optical electronegativity of
binary and complex structured solids from selected
atomic properties of their constituent elements. First,
Chemla [19] has defined a simplistic relation for the
average bond polarizability {(XY), (XY = AC and BC
bonds)} of a tetrahedrally coordinated compound in
terms of average energy gap or Penn gap (Ep) as follows:

XY =

( 2ao )3 Eo2 DXY

( E p ) XY
2

(1)

where ao = 2/me2 and Eo = me4/22. The correction

term DXY has been introduced to take into consideration
the contribution of the core electrons [20]. Using
equation (1) the bond polarizabilities have been
investigated for individual bonds in a molecule. The total
polarizability has been evaluated by summing the
polarizabilities of two bonds in the molecule.

Total (ABC
=
2 ) (AC) + (BC)

(2)

Based on the ClausiusMossotti equation [21], a

relation has been developed by Ravindra and Srivastava
[22,23] for the calculation of electronic polarizability of
binary crystals from their plasmon energy (p) and
Penn gap (Ep), and later on used by Reddy et al [24], in
the case of some AIIBVI semiconductors.
Recently, Reddy et al [25], have proposed a relation
between the bulk modulus (B) and electronic
polarizability as follows:

= 0.395 10

24

( 5.563 0.33B )2 1 M 3

cm
( 5.563 0.33B )2 + 2

(3)

where M is the molecular weight, is the density of the

substance. Kumar et al [26], have developed a relation
based on the plasma oscillations theory of solids for the

21

calculation of electronic polarizability of AIIBVI and

AIIIBV semiconductors and electronic polarizability of
these semiconductors may be expressed as,

= aebh p

(4)

where a and b are constants. The numerical values of

the constants a and b are, respectively, 46.470 and
0.124 for AIIBVI group and 61.586 and 0.129 for AIIIBV
group of semiconductors. The energy of a quantum of
plasma oscillations of the valence electrons in both metal
and compound is given by the relation [26],

h p = 28.8

Z
M

(5)

where Z is the effective number of valence electrons

taking part in the plasma oscillations. Equation (5) is
valid for free electrons but it is also applicable for
semiconductors and insulators, up to a first
approximation.
For the band gap, Moss [27,28], has proposed a
general relationship based on the concept that in a
dielectric energy, levels are scaled by a factor 2,
(where = n2 is the optical dielectric constant) i. e.

Eg =

95
n4

eV

(6)

Ravindra et. al. [29,30], have proposed another linear

relationship,

=
n 4.084 0.62E g

(7)

Based on the oscillatory theory, Herve and Vandamme

[31], have proposed the following for the refractive index,
2

n =1 +
+ B where A =
13.6 and B =
3.4 eV (8)
Eg

Recently, Anani et al [32], have proposed an

empirical relationship between referative index(n) and
band gap (Eg) of solids and is as follows,

E=
g 17 5neV

(9)

Optical electronegativity is one of the most important

parameter in understanding the nature of chemical
bonding, and several important physical parameters can
be predicted by using it. The correlation between band
gap (Eg) and optical electronegativity has been
enlightened by Duffy [33,34] in various binary systems.
Duffy [33,34] has made an attempt to describe the
metallic character of chemical bonding for compounds
that are inadequately described in a solely
ionic/covalent framework from the point of view of
band gap electronegativity. Optical absorptions for a
semiconductor or insulator arise through electron
transfers from the valence band to the conduction band.
The transfer of electrons from an anion to a cation and
the associated optical absorption is known as electron
transfer or charge transfer absorption. Duffy [33,34]
has well established the above concept and introduced it
in terms of the optical electronegativity and may be
determine by the following relation,

22

Journal of Materials Physics and Chemistry

* = 0.2688 E g

(10)

Where * = *anion - *cation with *anion and *cation

being the optical electronegativities of the anion and
cation resepectively.
Salem [2] has studied refractive index of compound
semiconductors by the following relation,

n=

( 2.5)m
( * D )1/4

(11)

where m and D are numerical constants, which depends

group of semiconductors.
Reddy et al [3], have studied band gap in terms of
optical electronegativity by the following relation,

Eg = 1 +

97
9.76
ln

(12)

= 0.24 ( PIC )

Recently, Reddy et al [1], have proposed an empirical

relationship between refrative index (n) and optical
electronegetivity (*) of solids and is as follows,

9.8e n
* =

valence shell electrons in chemical bonding may be

explained on the basis of following grounds.
(i) The outermost-shell electrons are farthest away
from the nucleus and therefore, are not very firmly
bound to the nucleus. As such these are easier to
remove due to low ionization energy.
(ii) The outermost-shell electrons of an atom are also
close to any foreign atom that may approach them and
are therefore the first to be attracted by the approaching
atom.
Using this idea to get better agreement with
experimental and theoretical data for the electronic
polarizability (), refractive index (n), optical
electronegativity (*) and band gap (Eg) of zinc
blende and chalcopyrite crystals may be written in terms
of product of ionic charges (PIC) and average atomic
number of constituent atoms (Zav) of the compounds as,
For binary crystals,

(13)

where n is refractive index.

The energy gap (Eg) of semiconducting or insulating
compounds, involves transference of an electron from the
valence band to the conduction band. Since, usually, the
valence band involves primarily orbitals of the anion,
while the conduction band involves primarily orbitals of
cation, it seems reasonable to expect some numerical
parameter, e.g. ionisation energy, electronegativity, etc,
of cation and anion to be correlatable with Eg. The
problem has been discussed in detail [27,28,29,30], but
correlations which have been made are restricted to
small groups of compounds and no overall correlation
has yet been found to operate for ternary compounds
generally.

3. Concept of Ionic Charge Theory and

Proposed Relations
Any change in the crystallographic environment of an
atom is related to core electrons via the valence electrons.
The change in wave function that occurs for the outer
electrons usually means a displacement of electric
charge in the valence shell so that the interaction
between valence, shell and core electrons is changed.
This leads to a change in binding energy of the inner
electron and to a shift in the position of the absorption
edge. A chemical bond is formed when the atoms with
incomplete valence shells combine. There are following
main types of bonds:
1. Ionic or electrovalent bond
2. Covalent bond
3. Coordinate bond
4. Metallic bond
The valence electrons refer to the electrons that take
part in chemical bonding. These electrons reside in the
outer most electron shell of the atom. The participation of

0.5

0.75
Z av

(14a)

0.5

0.75
Z av

(14b)

For ternary solids

= 1.13 ( PIC )
For binary crystals,

Refractive index(n)=1.79(PIC)0.75 (Zav )0.01 (15a)

For ternary crystals,

Refractive index(n) = 1.1(PIC)0.15 (Zav )0.15 (15b)

For zinc blende crystals,

Optical electronegativity ( *)
=

(16a)

25

( PIC )

0.65

( Z av )

0.75

For chalcopyrite crystals (AIBIIIC2VI and AIIBIVC2V),

Optical electronegativity ( *)
=

(16b)

36.4

( PIC ) ( Z av )
0.4

( )

Band gap E g =

0.9

160
PIC ( Zav )

0.35

eV

(17)

It is obvious that the valence structures of the

compounds can be written as A+ B3+ C22- (A = Cu, Ag;
B = Al, Ga, In; C = S, Se, Te) and A2+ B4+ C23- (A =
Zn, Cd; B = Si, Ge, Sn; C = P, As). Therefore the
product of ionic charges (PIC) is 4 for AIIBVI, 9 for
AIIIBV, 12 for AIB IIIC2VI and 48 for AIIBIVC2V.

4. Curves between the Optoelectronic

Properties and Average Atomic Number
of the Compounds
We have plotted * Vs Zav and n Vs Zav curve for
AIIBVI and AIIIBV semiconductors, which are presented
in figure 1 and figure 2; we observe that in the plot of
optical electronegativity and average atomic number of

Journal of Materials Physics and Chemistry

compounds and refractive index and average atomic

number of compounds, the group AIIIBV semiconductors
lie on line nearly parallel to the group AIIBVI
semiconductors. Similarly, we have plotted Eg Vs Zav,
* Vs Zav, n Vs Zav and Vs Zav curves for AIBIIIC2VI
and AIIB IVC2V chalcopyrites, which are presented in the
following figure 3, figure 4, figure 5 and figure 6. We
observed that in the plot of optical electronegativity,
band gap and refractive index value increase or decrease
with two distinct lines like as the group AIIIBV
semiconductors lie on line nearly parallel to the group
AIIBVI semiconductors and the AIB IIIC2VI chalcopyrites
lie on line nearly parallel to the line for the AIIBIVC2V
chalcopyrites. If we plot all values with product of ionic
charges (PIC) and average atomic number (Zav) of the
compounds, these are presented in figure 7 and figure 8.
We found all values close on a single line and found a
single relation by curve fitting method.

5. Results and Discussions

The refractive index, optical electronegativity and
band gap are important optoelectronic properties of a
material. The band gap determines the threshold for
absorption of photons in semiconductors. The refractive
index in the semiconductor is a measure of its
transparency to incident spectral radiation. T. S. Moss
[27,28], suggest a basic relationship between these two
properties
using
the
common
theory
of
photoconductivity, which was based on the photo effect
studies of Mott and Gurney [35], Smekal [36], Zwicky
[37], Gudden and Pohl [38] and Pearson and Bardeen
[39]. Pauling [13], was the primary to launch the nature
of chemical bonding using the electronegativity model. It
may be examined from the tables that as the (*) values
for the collection of semiconductors with the widespread
cation decreases, their refractive index increases. The
tendency is pretty repeal in the case of ionic molecules.
Most of the chalcopyrites energy gap (Eg) and optical
electronegativity (*) values lie between 0.95 and 3.00
eV and 0.2 and 0.9 respectively. According to Pauling
[13], the nature of crystal composition can also be
understood with the help of the ionicity.
Electronegativity disparity of the compound elements
will give a thought of degree of ionicity. The magnitude
of optical electronegativity indicates the nature of the
bonding in the materials. If * is high, the material is
considered as ionic in nature and if its magnitude is
fewer, the materials are said to be covalent in nature.
Further relations were expanded as a alteration or
addition to the Moss and Ravindra relations. While the
Moss formula is limited by the structure of the material,
the Ravindra relation is controlled by the refractive index.
From the Ravindra relation, the refractive index cannot
be greater than a value of 4.1, which corresponds to an
energy gap of 6.587 eV. In an effort to broaden the
application of these two concepts; several authors
[40,41], have presented variations of the Moss and
Ravindra relations. Although the properties of the
AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors
have been widely examined and several of these
compounds have attracted awareness for practical
applications [42], the knowledge of their electronic and

23

optical properties such as band gap (Eg), refractive index

(n) and optical electronegativity (*) are rather
incomplete. Experimental data are available for few
compounds for chalcopyrite series AIBIIIC2VI and
AIIBIVC2V so there are many properties of the solid
solution, which have not been investigated. Therefore we
thought it would be of attention to provide an option
description for refractive index, band gap and optical
electronegativity of zinc blende (AIIBVI and AIIIBV) and
chalcopyrite (AIBIIIC2VI and AIIBIVC2V) semiconductors.
The physical concept behind the Eq. (6) is that the
refractive index is related to the high frequency dielectric
constant of the crystals [27,28]. The dielectric constant
also depends on the product of ionic charge and average
atomic number of constituent atoms [18]. Thus, there
must be a correlation between refractive index and
product of ionic charge and average atomic number of
constituent atoms. Moss [27,28] and Reddy et al [41],
band gap and optical electronegativity depends on the
refractive index. So according to above description there
must be a correlation between product of ionic charge
and band gap and optical electronegativity. The proposed
empirical relations (14)-(17) have been applied to
,
evaluate refractive index, optical electronegativity values
III V
II VI
I III
VI
and AIIBIVC2V
for A B , A B , A B C2
semiconductors and band gap for AIBIIIC2VI and
AIIBIVC2V semiconductors. The values so obtained are
presented in the following Table 1 and Table 2 compared
with the experimental and theoretical data reported so far.
We note that the evaluated values of refractive index,
optical electronegativity and band gap by the proposed
relations are in close agreement with the experimental
data as compared to the values reported by previous
researchers so far. Using the present model, we can
calculate these material properties of other new
compounds without the knowledge of the experimental
data except the nearest neighbour distance very easily.

6. Summary and Conclusions

There are several methods in determining
optoelectronic properties in semiconductors, but due to
the small changes of the unit cell dimensions, the
accuracy of determining these parameters always have
been unpredictable. Furthermore, we found that in the
compounds investigated here, the electronic polarizability,
band gap, optical electronegativity and refractive index
exhibit a linear relationship when plotted against the
average atomic number of the constituent atoms, but fall
on different straight lines according to the product of
ionic charges of the compounds, which are presented in
figure 1 - figure 6. From the results and discussion
obtained by using the proposed empirical relation, it is
quite obvious that the electronic polarizability, band gap,
optical electronegativity and refractive index reflecting
the optoelectronic properties can be expressed in
terms of product of ionic charges and average atomic
number of the constituent atoms of these materials. The
calculated values are presented in Table 1 - Table 2.
According to this idea we may evaluate all-important
properties of binary and ternary solids using their product
of ionic charges and average atomic number of the
constituent atoms, which are basic parameters. An

24

Journal of Materials Physics and Chemistry

excellent agreement between the authors calculated

values of these material properties and the values
reported by different researchers has been found. It is
also to be note worthy that proposed empirical relation is
simpler, widely applicable and values obtained are in
better agreement with experiment data as compared to the

empirical relations proposed by previous researchers. The

method presented in this work will be helpful to material
scientists for finding new materials with desired
electronic polarizability, refractive index, optical
electronegativity and band gap among a series of
structurally similar materials.

Table 1. Values of optical electronegativity (*), refractive index (n) and electronic polarizability (3)
charges (PIC) = 4 for AIIBVI and PIC = 9 for AIIIBV) tetrahedral semiconductors
n
*
*
n (Exp.) n (Moss)
This
(3)
*
Solids PIC
Zav
(Ravindra)
Duffys
This
[41]
[41]
work
[22]
[40]
[41]
[33,34]
work
ZnS
4
23
0.948
1.05
0.967
2.27
2.28
1.89
2.27
5.69
ZnSe

32

0.691

0.8

0.755

2.43

2.47

2.49

2.50

6.5

ZnTe

41

0.605

0.7

0.627

2.7

2.55

2.68

2.74

8.11

CdS

32

0.643

0.7

0.755

2.38

2.51

2.6

2.50

7.05

CdSe

41

0.455

0.45

0.627

2.49

2.74

3.03

2.74

7.91

CdTe

50

0.385

0.035

0.540

2.7

2.85

3.19

3.01

10.15

HgS
HgSe
HgTe
AlP

4
4
4
9

48
57
66
14

2.72

2.59

2.77

0.804

0.8

0.557
0.489
0.438
0.828

2.75

2.37

AlAs

23

0.578

0.6

0.571

AlSb

32

0.428

0.4

0.445

GaP

23

0.6

0.6

GaAs

32

0.361

GaSb

41

InP

32

InAs

41

InSb

51

2.23

2.95
3.24
3.56
2.25

7.08

2.58

2.75

2.61

8.33

3.19

2.78

3.09

3.03

10.1

0.571

2.9

2.55

2.7

2.61

0.4

0.445

3.3

2.9

3.25

3.03

0.217

0.2

0.370

3.79

3.29

3.58

3.52

0.34

0.3

0.445

3.1

2.94

3.3

3.03

0.568

0.370
0.048

0.1

0.314

3.52
3.95

Figure 1. Plot of * (optical electronegativity) against Zav (Zav =

average atomic number of compounds) for IIIBV and AIIBVI
semiconductors. In the plots of * and Zav, AIIIBV semiconductors lie
on line nearly parallel o the line for AIIBVI semiconductors. In this plot
all data are taken from reference [40]

4.8

3.97

4.15

for binary (Product of ionic

(3)
[21]

(3)
[25,26]

5.46 ,
5.65
6.54 ,
6.81
8.16 ,
8.00
7.22 ,
7.78
8.27 ,
9.12
10.36 ,
11.0

5.35

(3)
This
work
5.04

6.16

6.46

7.26

7.78

7.12

6.46

8.25

7.78

9.73

9.03

6.50 ,
5.92
8.16,
7.51
10.23,
9.59

6.88,
6.27,
6.04
7.83,
7.62
10.75,
10.54
7.03,
6.70
8.31,
8.18
11.38,
10.64
9.06,
9.33
9.72,
10.48
12.74,
13.20

8.75
9.96
11.11
5.21

7.56
9.69
7.56
9.69
11.67
9.69
11.67
13.74

Figure 2. Plot of n (refractive index) against Zav (Zav = average atomic

number of compounds) for AIIIBV and AIIBVI semiconductors. In the plots
of n and Zav, AIIIBV semiconductors lie on line nearly parallel to the line
for AIIBVI semiconductors. In this plot all experimental data are taken
from reference [41]

Journal of Materials Physics and Chemistry

25

Figure 3. Plot of Eg (band gap) against Zav (Zav = average atomic number
of compounds) for AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors.
In the plots of Eg and Zav, AIBIIIC2VI chalcopyrites lie on line nearly
parallel to the line for AIIBIVC2V chalcopyrites. In this plot all data are
taken from reference [40,41]

Figure 6. Plot of a (electronic polarizability in 3) against Zav (Zav =

average atomic number of compounds) for AIBIIIC2VI and AIIBIVC2V
chalcopyrite semiconductors. In the plots of a and Zav, AIBIIIC2VI
chalcopyrites lie on line nearly parallel to the line for AIIBIVC2V
chalcopyrites. In this plot all data are taken from reference [25]

Figure 4. Plot of * (optical electronegativity) against Zav (Zav =

average atomic number of compounds) for AIBIIIC2VI and AIIBIVC2V
chalcopyrite semiconductors. In the plots of * and Zav, AIBIIIC2VI
chalcopyrites lie on line nearly parallel to the line for AIIBIVC2V
chalcopyrites. In this plot all data are taken from reference [40,41]

Figure 7. Plot of n (refractive index) against (PIC Zav) (PIC = product of

ionic charges; Zav = average atomic number of compounds) for AIIIBV
and AIIBVI semiconductors. In this plot we found all values close on a
single line. In this plot all experimental data are taken from reference [41]

Figure 5. Plot of n (refractive index) against Zav (Zav = average atomic

number of compounds) for AIBIIIC2VI and AIIBIVC2V chalcopyrite
semiconductors. In the plots of n and Zav, AIBIIIC2VI chalcopyrites lie on
line nearly parallel to the line for AIIBIVC2V chalcopyrites. In this plot all
experimental data are taken from reference [41]

Figure 8. Plot of Eg (band gap in eV) against 1/(PIC)0.35(Zav) (PIC =

product of ionic charges; Zav = average atomic number of compounds)
for AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors. In this plot we
found all values close on a single line. In this plot all data are taken from
reference [40,41]

26

Journal of Materials Physics and Chemistry

Table 2. Values of electronic polarizability (3), band gap EG (eV), optical electronegativity (*) and refractive index (n) and for ternary
(Product of ionic charges (PIC) = 12 for AIBIIIC2VI and PIC = 48 for AIIBIVC2V) tetrahedral semiconductors
EG
EG
n
n
n
n
(3)
*
*
(3) (3) (3)
Solids
Zav
(eV)
(eV )[This
(Exp.) (Moss) (Ravindra)
(this
[This
[This
[40,41]
[43]
[43]
[25]
[40,41]
work]
[41]
[41]
[41]
work)
work]
work]
CuAlS2
19.3
6.73
11.06
10.82
10.814
3.5
3.47
0.938
0.937
2.49
CuAlSe2
25.3
10.09
13.7
13.76
13.244
2.7
2.65
0.723
0.735
2.6
2.44
2.41
2.59
CuAlTe2 31.3
17.17
19.1
15.534
2.06
2.14
0.552
0.607
3.3
2.61
2.81
2.68
CuGaS2
25.3
7.25
12.04
12.06
13.244
2.4
2.65
0.643
0.735
2.67
2.51
2.6
2.59
CuGaSe2 31.3
10.91
14.24
15.27
15.534
1.7
2.14
0.455
0.607
2.8
2.74
3.03
2.68
CuGaTe2 37.3
19.2
19.7
17.715
1
1.80
0.268
0.518
3.3
3.12
3.46
2.75
CuInS2
31.3
8.42
13.1
13.29
15.534
2.14
0.607
2.68
CuInSe2
37.3
12.47
16.42
17.715
1.80
0.518
2.75
CuInTe2
43.3
20.86
22.63
19.810
0.95
1.55
0.254
0.453
3.4
3.17
3.49
2.81
AgAlS2
25.3
9.02
13.244
3.13
2.65
0.838
0.735
2.35
2.15
2.59
AgAlSe2 31.3
11.31
13.68
15.534
2.55
2.14
0.683
0.607
2.47
2.5
2.68
AgAlTe2 37.3
19.35
16.07
17.715
2.27
1.80
0.608
0.518
2.55
2.68
2.75
AgGaS2
31.3
8.22
12.47
14.43
15.534
2.7
2.14
0.723
0.607
2.4
2.44
2.41
2.68
AgGaSe2 37.3
12.13
14.79
16.57
17.715
1.8
1.80
0.482
0.518
2.8
2.7
2.97
2.75
AgGaTe2 43.3
20.79
21.73
19.810
1.1
1.55
0.294
0.453
3.3
3.05
3.4
2.81
AgInS2
37.3
9.04
14.45
17.715
1.80
0.518
2.75
AgInSe2
43.3
13.51
13.96
20.08
19.810
1.24
1.55
0.332
0.453
2.96
3.31
2.81
AgInTe2
49.3
23.23
24.08
21.833
1
1.36
0.268
0.403
3.4
3.12
3.46
2.87
ZnSiP2
19.7
12.45
13.4
13.15,
11.184
2.1
2.10
0.562
0.530
3.1
2.6
2.78
3.07
12.27
ZnGeP2
25.7
14.24
14.27
14.18,
13.656
1.98
1.61
0.533
0.417
3.1
2.63
2.85
3.20
13.54
ZnSnP2
31.7
16.36
13.95
14.54
15.986
1.66
1.30
0.444
0.345
2.9
2.75
3.06
3.30
ZnSiAs2
25.7
18.12
15.2
15.67,
13.656
1.7
1.61
0.456
0.417
3.1
2.74
3.03
3.20
15.04
ZnGeAs2 31.7
20.52
16.83,
15.986
1.15
1.30
0.308
0.345
3.5
3.02
3.37
3.30
16.82
ZnSnAs2 37.7
23.84
19.11,
18.208
1.10
0.295
3.39
19.10
CdSiP2
25.7
14.34
14.84
14.98,
13.656
2.45
1.61
0.656
0.417
3.1
2.5
2.56
3.20
13.58
CdGeP2
31.7
15.95
17.4
16.75,
15.986
1.72
1.30
0.461
0.345
3.3
2.73
3.02
3.30
16.05
CdSnP2
37.7
18.4
17.7
18.208
1.17
1.10
0.313
0.295
3.1
3.01
3.36
3.39
CdSiAs2
31.7
20.71
15.986
1.55
1.30
0.415
0.345
3.5
2.8
3.12
3.30
CdGeAs2 37.7
23.16
18.4
18.99,
18.208
1.10
0.295
3.39
18.43
CdSnAs2 43.7
26.68
21.36
21.47,
20.343
0.95
0.259
3.46
21.33
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