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11th International Conference on Physics and Its Applications (ICOPIA 2022) IOP Publishing
Journal of Physics: Conference Series 2498 (2023) 012042 doi:10.1088/1742-6596/2498/1/012042

The development of program for calculating the band gap

energy of semiconductor material based on UV-Vis spectrum
using delphi 7.0

V. Mursyalaat, V. I. Variani*, W. O. S.Arsyad, and M. Z. Firihu

Department of Physics, Faculty of Mathematics and Natural Sciences, Halu Oleo
University, Kendari, Sulawesi Tenggara, 93232
*
Email: [email protected]

Abstract. The optical properties of semiconductor material are the important information for
its application in solar cell. One of the parameter which influence the material optical
properties is the band gap energy. The value of band gap energy can be obtained from
experimental data of UV-Vis absorbance spectrum by doing three steps, i.e. curve smoothing,
baseline arrangement data value and the calculation of the band gap energy using Tauc plot
method embedded in the Origin software. Conventionally, these three processes are done
sequentially. In this research, we developed the program for calculating the band gap energy
which differ from the one usually used. In this program all the processes for curve smoothing,
baseline arrangement data value and the calculation of the band gap energy are done
simultaneously. For input data, we used the experimental UV-Vis absorbance spectrum of
ZnO, TiO2 sensitized-Dye and Dye-N719 materials. The calculated band energy obtained by
our program are 3.19 eV, 2.14 eV and 1.73 eV for ZnO, TiO2+Dye N719and Dye-N719
materials, respectively. These results are almost the same to the one obtained by conventional
method i.e. 3.20 eV for ZnO, 2.10 eV for TiO2 based Dye-sensitized and 1.60 eV for Dye-
N719. We also found that our program for calculating the band gap energy is more easily, user
friendly and more efficient compared to the conventional method.

1. Introduction
Recently, research on semiconductor material is done by many researcher because the improvement of
the technology of optoelectronic device [1]. The optoelectronic device based on organic material or
inorganic material is a device which can scatter, absorb, control and modulate the light. The
optoelectronic device such as light emitting diode (LED), laser, solar cell, and photo are have been
explored for application in energy, communication, and medicine [2]. One of the important factor to
investigate whether a material can be used for application in optoelectronic device is the optical
properties of the material. Basically, the optoelectronic material consist of semiconductor materials
[2][3]. In material physics, one of the parameter which determined the material is classified as
semiconductor material is its band gap energy [4]. This energy is an energy minimum to excite an
electron from valance band to conduction band [5]. The value of band gap energy of material
semiconductor is about 1-4 eV [6]. The information about band gap energy is one of the parameter that
should be knowing for application of semiconductor material as optoelectronic device.
The calculation of band gap energy has been done in many researcher for materials such as bulk
material [7], thin film [8[, bioorganic material [9], and nanomaterial [10]. There are several methods

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11th International Conference on Physics and Its Applications (ICOPIA 2022) IOP Publishing
Journal of Physics: Conference Series 2498 (2023) 012042 doi:10.1088/1742-6596/2498/1/012042

for calculating the band gap energy that is photoluminescence method [11], density functional theory
[12][13], Cody plot [14] and Tauc plot [4][8][9][15][16]. The Tauc plot method is the most usually
used for calculating the band gap energy. This is because its simplicity and its high accuracy [17].
Based on the mention facts above, in this research, we developed the program for calculating the
band gap energy of semiconductor material by using Tauc method.

2. Material and Method

In order to develop the program for calculating the band gap energy by using the Tauc plot we need
the data as an input. In this research we used the wavelength (λ) and absorbance (A) which are
obtained from UV-Vis characterization, type of electron transition (n), and the thickness of the sample
of the material (t). The calculation of band gap energy is divided into three main steps i.e., (i)
smoothing, (ii) baseline arrangement, and (iii) the calculation of band gap energy.

2.1. Tauc plot

The Tauc plot is firstly introduced by Tauch in 1966 when he calculated the band gap energy of
amorphous germanium by using the data of absorbance spectrum [18]. This method is based on
assumption that the energy is depend on absorbance coefficient α. This method is then further
developed by Davis and Mott for semiconductor material. They found that optical absorbance is
depend on the difference between photon energy and band gap energy [19]. The Tauc equation for
semiconductor material is given by
(𝛼 ∙ ℎ𝜐)1/𝑛 = 𝐵(ℎ𝜐 − 𝐸𝑔 ) (1)
where h is Plank constant, υ is photon frequency, Eg is band gap energy, B is a constant, n is a factor
which depend on electron transition property, and α is absorbance coefficient. The value of n is ½ and
2 for direct and indirect band gap transition, respectively [15]. The absorbance coefficient is
calculated by
ln⁡(10)∙𝐴
𝛼= 𝑙
(2)
where A is absorbance and l is the thickness of the material in centimeter.
The determination of band gap energy by using Tauc plot is done by plotting the value of (αhυ)1/n
with hυ, then followed by taking the extrapolation in the linear area across the energy axis in the
corresponding graph. The intersection with energy-axis is the estimation of the corresponding energy
gap [8][9][15][16].
For modified semiconductor material which is the semiconductor is combined with other material,
the Tauc equation is given by [15]
(𝛼𝑠 (ℎ𝜐)ℎ𝜐)2 = 𝐵(ℎ𝜐 − 𝐸𝑔 ) (3)
(𝛼𝑠 (ℎ𝜐)ℎ𝜐)1/2 = 𝐵(ℎ𝜐 − 𝐸𝑔 ) (4)
where 𝛼𝑠 is absorbance coefficient for modified semiconductor material. Equation (3) is valid for 𝑛 =
⁡½⁡(direct⁡band⁡gap) and equation (4) for 𝑛 = 2⁡(indirect⁡band⁡gap).

2.2. Smoothing
Locally weighted scatterplot smoothing (LOWESS) is a method for data smoothing based on locally
weighted linear regression. In this method, we used the first order polynomial. Weighted factor is
calculated by using [20]
𝑊 = (1 − (𝑟𝑖 /𝑟𝑚𝑎𝑥 )3 )3 (5)
where r is the distance of the point i-th in the interval to focal point and rmax is the longest distance in
the interval. The abscissa value is obtained by using
𝑦𝑘 = 𝑚𝑘 𝑥 + 𝑐𝑘 (6)

2
11th International Conference on Physics and Its Applications (ICOPIA 2022) IOP Publishing
Journal of Physics: Conference Series 2498 (2023) 012042 doi:10.1088/1742-6596/2498/1/012042

where m is the slope and c is the intercept of the focal point k-th in the interval. The value of m and c
are calculated as follows
∑ 𝑊⁡ ∑ 𝑊𝑋𝑌−⁡∑ 𝑊𝑋⁡ ∑ 𝑊𝑌
𝑚𝑘 = ⁡ (7)
∑ 𝑊⁡ ∑ 𝑊𝑋 2 −⁡(∑ 𝑊𝑋)2
∑ 𝑊𝑋 2 ∑ 𝑊𝑌−⁡∑ 𝑊𝑋⁡ ∑ 𝑊𝑋𝑌
𝑐𝑘 = ⁡ (8)
∑ 𝑊⁡ ∑ 𝑊𝑋 2 −⁡(∑ 𝑊𝑋)2
Almost the data obtained from the UV-Vis characterization contains the noises. These noises
caused the corresponding data in the graph is not clear. The smoothing is done for reducing the noises
and the obtained data much more clear and easy to analyse. The resulted curve smoothing of
LOWEES method has two smoothing parameters that is span (s) and the degree (d). The span
parameter has a value between 0 and 1 where the larger value indicates the smoother curve. The
degree parameter determine the degree of regression where in this method we taken the value of 1
[21]. We used the value of s = 0.1 since this value is reliable for representing the absorbance spectrum
of UV-Vis.

2.3. Baseline Arrangement

Baseline arrangement is a process to adjust the lowest area of the curve for wavelength versus the
absorbance so the area of the curve is at zero ordinate (absorbance-axis). In this process, we subtract
all the value of the ordinate point in the curve with lowest point of the data. The resulted graph will be
the graph where all the points of the absorbance have a positive values.

2.4. Calculation of Band Gap Energy

In this research, we use the Tauc plot method based on the simple linear regression. Simple linear
regression is a method for finding the linear correlation between independent variable (X) and
dependent variable (Y) [22]. The simple linear regression is given by equation
𝑌 = 𝑐 + 𝑚𝑋 (9)
where c is the intercept point and m is the slope. The c and m are calculated as follows
𝑐 = 𝑌 − 𝑚𝑋 (10)
𝑛(∑(𝑋𝑌))−∑ 𝑋 ∑ 𝑌
𝑚= 2 (11)
𝑛(∑ 𝑋 2 )−(∑ 𝑋)
The value of band gap energy (Eg) is found as the intercept between regression lines with the X-
axis in the curve of X versus Y. In the research, the X-axis in the energy (hυ) and the te Y-axis is
(αhυ)1/n. It can be written as
𝑐
𝐸𝑔 = − 𝑚 (12)
Before we calculate the band gap energy, the three parameters that is absorbance coefficient (α),
energy (hυ), and the factor (αhυ)1/n are first determined. In the developed program, the upper and lower
limits of the curve of (αhυ)1/n versus hυ is determined by user. Then the program will automatically do
the regression linear process for finding the intercept and the slope.

3. Result and Discussions

In this section we present our result in developing the program for calculating the band gap energy of
semiconductor material based on Tauc Plot method. We use object oriented program with Delphi. The
calculating of Tauc Plot method in our program is given in Figure 1.
For testing the performance of program, first we use the experimental data of absorbance spectrum
for ZnO material [23]. First we smoothed the data and taking the baseline procedure. The results is
given Figure 2. For comparison of our results, we compared our results with the one obtained by the
conventional method of OriginLab and found that our program given the similar result and works very
well. We then calculated the energy (hυ), absorbance coefficient (α), the factor (αhυ)1/n, and the curve
of (αhυ)1/n versus energy(hυ). The results is given in Figure 2. From this calculation, we found that the

3
11th International Conference on Physics and Its Applications (ICOPIA 2022) IOP Publishing
Journal of Physics: Conference Series 2498 (2023) 012042 doi:10.1088/1742-6596/2498/1/012042

band gap energy of ZnO material is 3.19 eV. This value is similar to the one obtained with OriginLab
calculation that is 3.23 eV. This value also in a good agreement with theoretical estimation where The
ZnO material has band gap energy in the interval between 3.1 eV and 3.5 eV [1].

Figure 1. Calculating the band gap energy with Tauc Plot method in our program.

Figure 2. The result of calculations for band gap energy of ZnO material

Tabel 1. The calculated band gap energy obtained by our program and by OriginLab.
Band gap energy (eV)
Type of material
Our Program OriginLab
ZnO 3.19 3.23 [23]
Dye N719 1.73 1.71[24]
TiO2 + Dye N719 2.14 2.12 [24]

We also did the calculation for band energy gap of Dye N719 and TiO2 + Dye N719 materials
using the experimental data taken from Ref. [24]. The results are tabulated in Tabel 1. For
comparison, we also shown the calculated using the conventional method of OriginLab. It is clear that
our program can calculated the energy gap in good agreement with conventional method. But the
advantages of program is all the three steps in calculating the band energy gap are done
simultaneously in our program instead of OriginLab where smoothing, baseline rearrangement, and
calculated energy gap are done separately.

4
11th International Conference on Physics and Its Applications (ICOPIA 2022) IOP Publishing
Journal of Physics: Conference Series 2498 (2023) 012042 doi:10.1088/1742-6596/2498/1/012042

4. Conclusion
We have developed the Program for calculating the band gap energy based on Tauc plot method using
the object oriented program with Delphi. We found the calculated band gap energy for ZnO, Dye
N719, and TiO2 + Dye N719 semiconductor material are 3.19 eV, 1.73 eV and 2.14 eV, respectively.
These results are almost the same and also are in good agreement with theoretical estimation as well as
the results obtained with conventional method using OriginLab program. From this research, it is clear
that our program is more easily used compared to the conventional method. It is means that our
program is more efficient and user friendly and can be used for calculating the band gap energy of
other semiconductor material.

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