Materials Science and Engineering B54 (1998) 149 152

Artificial neural network prediction of the band gap and melting

point of binary and ternary compound semiconductors
Zhang Zhaochun *, Peng Ruiwu, Chen Nianyi
Shanghai institute of Metallurgy, Chinese Academy of Sciences, 865 Changning Road, Shanghai 200050, PR China
Received 9 September 1997; accepted 2 February 1998

Abstract
In this paper, an artificial neural network trained by experimental data has been used to predict the values of the band gap and
melting point of IIIV, IIVI binary and IIIIVI2, IIIV V2 ternary compound semiconductors. The calculated results were
in good agreement with the experimental ones. 1998 Elsevier Science S.A. All rights reserved.
Keywords: III V, II VI, IIIIVI2, IIIVV2; Band gap; Melting point; Artificial neural network

1. Introduction

2. Calculation

IIIV and II VI binary compounds are important

semiconductors for microwave, optoelectron and infrared devices, while I III VI2 and II IV V2 ternary
compounds are largely developed as non-linear optical
devices and solar cell materials. The band gap (Eg)
and melting point (TM) of these compounds are two
essential parameters determining their properties. Although these are measured experimentally and many
studies have been carried out on the relationship between the band gap and chemical component of these
compounds [13], an artificial neuron network (ANN)
has not yet been used to predict them. In this paper,
as another example of an ANN application in semiconductor materials [4 6], and as a preliminary study
on combining ANN with a database and a knowledge
base, in order to create an expert system for the optimization of the design of compound semiconductors,
the values of Eg and TM of some III V, II VI binary
and IIIIVI2, II IV V2 ternary compounds were
calculated by trained ANN and the predicted results
are reported.

An ANN has many interconnected processing elements (neurons) [5,7]. It is a powerful tool for extracting hidden and useful information directly from a vast
amount of experimental data, and especially useful for
resolving some problems of non-linear and complicated systems.
The ANN of this paper was composed of three
layers: an input layer, a hidden layer and an output
layer. Fig. 1 shows such a typical three-layered neural
network.
In Fig. 1, m, p and q are the neurons of input,
hidden and output layer, respectively. A k is the kth
input pattern and Y k the kth objective output pattern.
The wij and 6jt are the weight factors.
As ANN is working, each neuron of the hidden
layer takes weighted inputs from the neurons of the
input layer and forms the sum. Then, a net input is
obtained by adding an internal threshold value (u) to
the sum (sj )
m

sj = % wij ai + uj

i= 1,2,,m; j= 1,2,,p

i=1

* Corresponding author.
0921-5107/98/$19.00 1998 Elsevier Science S.A. All rights reserved.
PII S0921-5107(98)00157-3

Finally, a sigmoid or symmetric tangent hyperbolic

function f(sj ) is used to transform the net input into
an output signal (bj )

Z. Zhaochun et al. / Materials Science and Engineering B54 (1998) 149152

150

Table 1
The predicted and experimental values of Eg and TM of GaAs, CdS,
AgInS2 and CdSiAs2
Compounds

GaAs
CdS
AgInS2
CdSiAs2

Fig. 1. Structural diagram of an ANN.

bj =f(sj )

TM (K)

Pred.

Exp.

Pred.

Exp.

1.21
2.50
1.82
1.49

1.42
2.40
1.87
1.55

1459
1693
1201
1163

1513
1748
1118 1138 [18]
\1123 [15]

optimizing process was used to determine the number

of hidden neurons. The transfer function of the input
layer was linear and that of the hidden and output
layers was a symmetric tangent hyperbolic (tan H)
function. All ANNs were developed on a 586
microcomputer.

j=1,2,,p

Similarly, the input (Lt ) and output (Ct ) of a neuron of

the output layer follow as
Lt = % 6jtbj +gt

j= 1,2,,p; t = 1,2,,q

j=1

Ct = f(Lt )

t= 1,2,,q

In which gt is the internal threshold.

In this paper, the back-propagation algorithm (BP)
[8] was used for all the training work. The training
procedure is as follows. First, a set of examples of
training data composed of input pattern (A k) and objective output pattern (Y k) is provided to ANN. Then,
the weights and threshold values are iteratively adjusted
according to the deviation of the neural output (C k)
from the objective one (Y k). The adjusted values of wij,
6jt, u and g are given by the relations
D wij =be kja ki
D6jt = ad b

k k
t j

Duj =be kj
Dgt =ad

k
t

(0 B b B1)
(0 B a B1)

Where a and b are learning coefficients. The e kj and d kt

are represented in the form
d kt =(Y kt C kt )C kt (1 C kt )
q

e kj = % d kt6jt bj (1 bj )
t=1

3. Results

3.1. A IIIB V and A IIB VI binary compounds

Eg (ev, 300 K)

This procedure is repeated until the outputs match the

objective ones within a desired level of precision, or the
number of learning times amounts to a desired limit.
Finally, the trained ANN can be used to predict the
output pattern of samples which are not included in the
training set.
In the ANN calculation, the number of neurons of
the input and output layers corresponded to the numbers of the input and output patterns. A trial-and-error

The training set for ANN was composed of eight

IIIV and eight IIVI compounds, which included
AlP, AlAs, AlSb, GaP, GaSb, InP, InAs, InSb, ZnS,
ZnSe, ZnTe, CdSe, CdTe, HgS, HgSe and HgTe. GaAs
and CdS were randomly chosen as the predicted set.
According to the rule of crystalline chemistry of semiconductors, covalent bonds and ionic bonds coexist in
the structure of IIIV and IIVI compounds [9]. This
iono-covalent bond energy directly determines the
physical properties of them. The basic atomic parameters affecting the iono-covalent bond energy mainly
include electronegativity, atomic number and radius.
Born exponent is an important parameter determining
physical properties of ionic crystals [10]. Thus, the
mean atomic number
Z( = 12(ZA + ZB),
difference of electronegativity in the Pauling scale of
values (DX = XA XB), lattice constant (a) and mean
Born exponent
n = 12(nA + nB)
of these binary compounds were used as the inputs and
the band gap [11,12] and melting point [13,14] as the
output. By using a leave-one-out method, the values of
Eg and TM of GaAs and CdS were predicted by trained
ANNs, as shown in Table 1.
II IV V
3.2. A IB III C VI
2 and A B C 2 ternary compounds

For ternary compounds, the training set for ANN

was composed of 17 IIIIVI2 and 12 IIIVV2 com-

Z. Zhaochun et al. / Materials Science and Engineering B54 (1998) 149152

pounds, which included CuAlS2, CuGaS2, CuInS2,

CuAlSe2, CuGaSe2, CuInSe2, CuAlTe2, CuGaTe2,
CuInTe2, AgAlS2, AgGaS2, AgAlSe2, AgGaSe2,
AgInSe2, AgAlTe2, AgGaTe2, AgInTe2, ZnSiP2, ZnSiAs2, ZnGeP2, ZnGeAs2, ZnSnP2, ZnSnAs2, ZnSnSb2,
CdSiP2, CdGeP2, CdGeAs2, CdSnP2 and CdSnAs2.
However, when the values of TM were predicted, the
number of trained samples was decreased to 24 due to
the lack of TM data of CuAlTe2, AgAlS2, AgAlSe2,
AgAlTe2 and ZnSnSb2. AgInS2 and CdSiAs2 were chosen randomly as the predicted set. Similarly, the average atomic number
Z( = 14(2ZC +ZA + ZB),
difference of electronegativity in the Pauling scale of
values (DX =2XC XA XB), value of u [15] and average Born exponent
n = 14(2nC +nA + nB)
were used as the inputs, and the band gap [16,17] and
melting point [15,18] as the outputs. By using a leaveone-out method, the values of Eg and TM of AgInS2
and CdSiAs2 were predicted. The results are also shown
in Table 1.
In Ref. [16], the calculated values of Eg of 21 ternary
compounds, most of which have not been synthesized,
are given. Using ANN, we predicted their Eg values, as
shown in Table 2.

4. Discussion and conclusion

Analysis of the data in Tables 1 and 2 reveals that
the predicted values of Eg and TM are in good agreement with the experimental and calculated ones. Compared with other empirical methods, ANN only uses
basic atomic or structural parameters as the inputs. If
enough samples have been collected, ANN can fit or
predict the values of target function. In calculation,
ANNs needs neither to found a mathematical model
nor to draw into adjustable empirical parameters because of the difference of composition and structure.
The weights play a part in the transmitting feature, that
is, the network continuously acquires and stores knowledge through learning. Thus, the complex relationship
between the input and output features is recorded in the
form of a weight matrix, and a non-linear mapping
from input to output pattern is completed. However, as
shown in Table 2, although the band gap of 21 ternary
compounds can be predicted by a trained ANN, the
large deviation of the predicted values was observed
from the calculated ones for several compounds, such
as CuTlTe2 and HgSiAs2, especially CdGeSb2 and
HgGeAs2. It could be due to the overfitting of ANN.

151

Table 2
The calculated and predicted values of Eg of 21 ternary compounds
Compounds

ZnSiSb2
ZnGeSb2
CdSiSb2
CdGeSb2
MgGeP2
MgSnP2
MgSiAs2
MgGeAs2
MgSnAs2
MgSiSb2
MgSeSb2
MgSnSb2
HgSiP2
HgGeP2
HgSnP2
HgSiAs2
HgGeAs2
CuTlTe2
AgTlS2
AgTlSe2
AgTlTe2

Eg (ev, 300 K)
Pred. (ANN)

Cal. [18]

1.07
0.85
1.18
1.03
2.17
1.56
2.08
1.60
0.93
1.39
1.20
0.62
1.58
1.36
0.87
1.24
1.08
0.42
1.11
0.63
0.51

0.9
0.5
0.8
0.2
2.1
1.8
2.0
1.6
1.2
1.4
0.9
0.6
1.6
1.2
0.8
0.7
0.2
0.9
1.1
0.7
0.6

An approach preventing ANN from overfitting is to

employ more input features than we used. In such a
case, it usually couples with the increase of the number
of the weights and, hence, that of trained samples. On
the other hand, the correlation between the input features and the output ones might become more complicated with the increase of the number of input features.
In order to optimize ANN and improve predicted
results, it is reasonable to minimize the overfitting of
ANN by selecting suitable input features and assembling enough trained samples.
Using a trained ANN, the band gap and melting
point of both IIIV, IIVI binary compounds and
IIIIVI2, IIIVV2 ternary compound semiconductors can be predicted satisfactorily. However, it is necessary to optimize ANN as much as possible, otherwise
a large deviation of the predicted values from the
objective ones might arise.

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