international journal of hydrogen energy xxx (xxxx) xxx

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Electronic and optical properties of nitrogen and

sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study

Jalil Ur Rehman a,*, M. Awais Rehman a, M. Bilal Tahir a,**, Abid Hussain a,
Tahir Iqbal b, Muhammad Sagir c, Muhammad Usman a, Imen Kebaili d,e,
Hussein Alrobei f, Meshal Alzaid g
a
Department of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan,
Pakistan
b
Department of Physics, University of Gujrat, Gujrat, Pakistan
c
Department of Chemical Engineering, Khwaja Fareed University of Engineering and Information Technology, Rahim
Yar Khan, Pakistan
d
Department of Physics, Faculty of Science, King Khalid University; P.O. Box 9004, Abha, Saudi Arabia
e
Laboratoire de Physique Appliquee, Groupe des Materiaux Luminescents, Universite de Sfax, Faculte des Sciences de
Sfax, BP 1171, 3000 Sfax, Tunisia
f
Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj,
Saudi Arabia
g
Physics Department, College of Science, Jouf University, P.O. Box, 2014, Sakaka, Saudi Arabia

highlights

The sulfur and nitrogen doping in SrTiO3 improved the electronic, optical, and structural properties.

Synergistic effect of (S and N) codoping enhances a visible-light absorption of SrTiO3.

The low recombination rate and charge carrier transportation supported to improve the hydrogen efficiency.

article info abstract

Article history: One of the most effective option of photocatalysts for water splitting is doped strontium
Received 24 August 2021 titanate, SrTiO3. It has a high rate of photo-generated charge transfer and limited photo-
Received in revised form catalytic activity for water splitting. The search of an appropriate photocatalyst having a
8 October 2021 high visible light absorption as well as fast charge transportation is extremely needed,
Accepted 17 October 2021 however it is a difficult task. The structural, electronic and optical properties of sulfur-
Available online xxx doped SrTiO3 and nitrogen-doped SrTiO3 are investigated using calculations based on
density functional theory (DFT). According to the band structure calculations, the O-2p
Keywords: states represented the higher levels of the valence band of pure SrTiO3. When S and N
Photocatalysts atoms are introduced into the SrTiO3 structure on the O site, electronic structure findings
DFT indicate that doping the Sulfur (S) atoms reduced the band gap significantly, whereas
N-doped SrTiO3 doping of N atoms increased the bandgap of SrTiO3. According to our results, the N-doped
S-doped SrTiO3 SrTiO3 has a sufficient band gap of 2.03 eV, as well as suitable high visible light absorption
Optical properties and charge carrier transportation. The optical properties showed that N-doped SrTiO3 has

* Corresponding author.
** Corresponding author.
E-mail address: jaliliub@gmail.com (J.U. Rehman).
https://doi.org/10.1016/j.ijhydene.2021.10.133
0360-3199/© 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
2 international journal of hydrogen energy xxx (xxxx) xxx

good photosensitivity for visible light. In addition, we have found a significant impurity
state that differs from O 2p-states, which can increase photocatalytic efficiency. The re-
sults of studies of electronic band structure showed that electron-hole transportation was
well consistent with the experimental data. Thus, the N-doped SrTiO3 in this study is
indeed an attractive candidate for hydrogen evolution throughout the visible light range,
providing a logical base for the establishment of innovative photocatalysts.
© 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

doping site in SrTiO3 changes the p-type and n-type behavior

Introduction
Developing efficient catalysts for pollutant degradation and
water splitting in the last few years has become a significant
problem [1]. SrTiO3 perovskite with cubic structure has gotten
more attention because of its outstanding photocatalytic ef-
ficiency, which allows it to break water in H2 & O2 and the
breakdown of organic materials [1,2]. Similarly, SrTiO3 has
excellent chemical and physical properties, including chemi-
cal composition and structural stabilization. SrTiO3 has ad-
vantages such as high thermal conductivity, light resistance,
corrosion resistance, and ease of doping with other com-
pounds, as a result, this is one of TiO2's most attractive pho-
tocatalytic candidates. Several metals and non-metal doped
perovskite-type materials have been researched in recent
times, and their photocatalytic activity under visible light was
investigated with both theoretical and experimental methods
[3]. Doping material elements such as Pb, Cr, Co, Ru, Rh, Ir, and
Ag into SrTiO3 have been shown as a sharp technique to
enhance the visible light process. Because of the large
bandgap (around 3.2 eV), SrTiO3 also could absorb a minor
amount of solar spectrum (around 4%), drastically reducing its
photocatalytic ability [4,5]. When developing a high-efficiency
photocatalytic compound for water splitting, keep in mind
that it does have a bandgap of approximately 2 eV for
absorbing visible light, which provides i.e. 43% of solar power
[6]. In a study, the Sulfur and Manganese co-doped SrTiO3
photocatalyst for hydrogen evolution by water splitting has
been found as promising visible light photocatalysts [7]. Ba/Ir
co-doped SrTiO3 is the most stable structure because it has the
lowest formation energy of any SrTiO3 structure. The co-
doping of Mg, Ca, and Ba/Ir reduces the bandgap by causing
a phase change from cubic to rhombohedral. Pure SrTiO3 has
an indirect bandgap, while Mg, Ca, and Ba/Ir co-doped SrTiO3
has a direct bandgap. The increment in the catalytic activity
may be aided by changing an indirect to a direct band gap [8].
One key technique for obtaining surface photocatalysts is to
dope foreign elements. Doping of non-metal elements was
demonstrated as an effective technique to increase SrTiO3's
visible light behavior which has attracted the attention of re-
searchers [9]. Many photocatalysts present in sulphides, ni-
trides, and oxides have been found to have strong
electrocatalytic properties for water splitting over the last few
decades. As a result, many photocatalytic scientists are
focusing upon extending SrTiO3 light absorption to the visible
field [10]. After a detailed investigation, it was discovered that
when the concentration of Rh grows, it raises the Seebeck co-
efficient and introduces resonance states at the Fermi level. As
indicated by first-principles DFT calculations, Shifting Rh's
[11]. One of the key techniques for obtaining surface photo-
catalysts is to dope foreign elements. Doping of non-metal
elements was demonstrated as an effective technique to in-
crease SrTiO3's visible light behavior which has attracted the
attention of researchers [12]. Furthermore, doped atoms may
operate effective photo-generated efficient charge catalytic
materials. Doping of Sulfur and Nitrogen was discovered as an
effective process to increase the photocatalytic activity of
SrTiO3 under visible light. Wang et al. discovered that Sulfur
and Nitrogen significantly improved the SrTiO3's photo-
catalytic activity of SrTiO3 when exposed to visible light [13].
Nitrogen is shown to be one of the most efficient non-metallic
dopants. The electronic structure is the most particular part
that has been explored extensively and intensively in earlier
theoretical work on photocatalytic materials. Breakage of the
OeH bond is the most important process in the use of water
splitting [6]. It is possible to understand the explanations for
photocatalytic activity from a microscopic perspective using
first principles analysis. We used first-principles calculations
to investigate N-doped SrTiO3 and discovered that light ab-
sorption shift in N-doped SrTiO3 is obtained with local N-2p
small band overhead the O-2p valence band. Furthermore, few
theoretical investigations were explaining the co-doping
impact and concentration impact of N-doped SrTiO3 as well
as S-doped SrTiO3 structures [14]. The efficiency of light ab-
sorption, the recombination of excited electrons, and the
driving forces for oxidation and reduction processes were all
studied for hydrogen evolution, with Rh doped SrTiO3 which
was found best candidate among the other six doped com-
pounds [15]. The use of Al ions instead of Sr ions can enhance
the photocatalytic efficiency of the perovskite material SrTiO3
[16].
The electronic and optical properties of pure and doped
SrTiO3 were extensively investigated. We have used Cam-
bridge Serial Total Energy Package (CASTEP) code based on
DFT for computations to create the SrTiO3 perovskite surfaces.
For having a good photocatalytic activity, we have doped the
material with sulfur as well as nitrogen causing high visible
light absorption and high charge transportation along with
reduced activation energy of water reduction process.
Computational details
The crystal structure of SrTiO3 perovskite material with space
group 221 was taken and the geometry was optimized before
the investigation of the properties. CASTEP program that is
based on density functional theory (DFT), was used to

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
 international journal of hydrogen energy xxx (xxxx) xxx
implement our first-principles calculations. ABO3 perovskites
that have similar bandgaps may be predicted by using the
hybrid exchange-correlation functionals like B3LYP or B3PW
[17,18]. The electronic exchange and correlation energy has
been calculated using generalized gradient approximation
(GGA) and PerdeweBurkeeErnzerhof (PBE) parametrization
technique [19]. The Vanderbilt-type ultrasoft pseudopoten-
tials have been used for investigating the electrostatic inter-
action between valence electron and the ionic core [20].
Crystal's shape has been optimized using the Broyden-
Fletcher-Goldfarb-Shanno (BFGS) minimization technique,
and ground-state energy was determined [21]. This technique
allows for faster calculations and eliminates such a need to
consider the geometry of the orbitals in advance. The inner
shell electrons interact with the nuclei, forming an ionic core.
The electron-ion potential quickly converges as a result of this
interaction. SrTiO3's bandgap has been studied by using
DFT þ U correction on both pure and doped compounds. The
density mixing approach was used to optimize the electronic
structure. Pure SrTiO3 structures were built using a 2  2  1
super-cell during the calculations. The plan waves were
expanded using a cutoff energy of 490 electron volt. The
Monkhorst-Pack technique was used to examine the Brillouin
zone using a k-point mesh of 6  6  6 for pure SrTiO3 and
3  3  6 for Nitrogen and Sulfur doped SrTiO3, respectively.
For total energy, the geometrically optimized set for pure, N-
doped, and S-doped SrTiO3 is 2  105 eV/atom, 0.05 eV/ A for
maximum force, 0.1 GPa for maximum stress, and 0.002  A for
maximum displacement. All calculations were performed at
0-K temperatures and 0 Gpa pressure [22,23].
Results and discussion
Structural analysis
To notice the above findings, first examine structural prop-
erties of pure SrTiO3. Table 1 lists optimized structural pa-
rameters, as well as those from previous calculations and
experiments. The value obtained and previous theoretical
findings agree with our present lattice parameter of pure
SrTiO3 of a ¼ 3.943 
A. Compared to the experimental findings,
this bandgap calculation is smaller by 3.22 eV [10].
Band structure
We found that for pure SrTiO3, the conduction band minima
are located at the G symmetry point, while the valence band
maxima are located at the R symmetry point (see Fig. 1). The
Table 1 e The theoretical and experimental bandgap energy of pure SrTiO3, S-doped SrTiO3, and N-doped SrTiO3, Lattice
parameters, and Volume.
Model The bandgap (eV) The bandgap (eV)
Calculated
SPure SrTiO3 1.79
S-doped SrTiO3 0.50
N-doped SrTiO3 2.03
Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
3
figure shows the band structure and the determined bandgap
at the G point which is 1.79 eV of pure SrTiO3 and is around
19% lower than the value of 2.2 eV. According to the DFT
principle, there is always an underestimating in band gap
calculations. The characteristic of a band structure, moreover
direction of bandgap fluctuations as a consequence of atom
types and density, are considered to be reasonable and reli-
able based on the calculations. It's been determined that N 2p
electronic state occupies the highest value band, which is
lower than the O 2p-state electronic, resulting in an electro-
static bandgap of around 0.80 eV between the N 2p-state
electronic and O 2p-state electronic. The location of the con-
duction band edge has shifted lower in energy. In comparison
to pure SrTiO3, the S-doped SrTiO3 band gap has decreased.
The bandgap of S-doped SrTiO3 has a determined value of
0.50 eV as shown in Fig. 2(b).
The 2  2  1 SrTiO3 N-doped supercell was created to
investigate the properties of nitrogen-doped SrTiO3. The
calculated findings N 2p electronic is found at top of valence
band, that has lower from O 2p state electronic, resulting in
the bandgap of around 0.56 eV between N 2p state electronic
as well as O 2p state electronic as shown in Fig. 2(c). The
location of the conduction band (CB) edge has shifted some-
what lower in energy. In comparison to both pure SrTiO3 and
N-doped SrTiO3, the bandgap of N-doped SrTiO3 increases, the
determined band gap is 2.03 eV. We observed that S-doped
SrTiO3 was a substantially smaller band gap in comparison to
both pure SrTiO3 and N-doped SrTiO3 by using calculations as
well as analyses described above. The N 2p electronic state
was separated from the O 2p electronic state, resulting in a
small gap between S-doped SrTiO3 and N-doped SrTiO3. There
could be changes in photocatalytic activity among N-doped
and S-doped SrTiO3 because of the differences in electronic
structure. The narrow gap could facilitate splitting both light
electrons and holes and also potentially enhancing photo-
catalytic activity of doped SrTiO3. The findings are almost the
same as reported by experimental data as shown in Table 1.
Density of states
The electronic structures of pure, N-doped and S-doped
SrTiO3 will be investigated and compared in this section. To
calculate the impacts of S and N-doping on the electronic
structure of SrTiO3, various indications will be used, including
TDOS and PDOS.
Fig. 3 shows TDOS for pure, N-doped, and S-doped SrTiO3.
It is observable that with doping of N and S atoms TDOS is
increased as compared to pure SrTiO3. We concluded that the
Lattice Parameters Volume
Experimental (
A) (
A3)
1.88 [14] a ¼ b ¼ c ¼ 3.943 61.371
1.72 [14] a ¼ b ¼ 7.754, c ¼ 4.045 243.172
2.37 [24] a ¼ b ¼ 7.819, c ¼ 3.968 242.606
4 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 1 e SrTiO3 Super-cell models of (a) Pure SrTiO3 (b) S-doped SrTiO3 (c) N-doped SrTiO3.

maximum of the valence band within the range of 0 electron
Volt to 6 electron Volt has a significant effect, due to newly S
and N-doped atoms in pure SrTiO3.
We got a visual representation of bandgap changes after
doping by using band structure calculations. Electronic states
of many elements are extensively defined using the PDOS
analyses. The PDOS of pure, N-doped, and S-doped SrTiO3 are
displayed in Fig. 4. Before and after doping, there is a differ-
ence in the valence band as well as the conduction band
states. The valence band is created in pure SrTiO3 due to the 5s
state, which is changed by N and S doping. By N and S doping,
the top of the valence band is observed to have a significant
role from p and d states. From Fig. 4, we can observe that the
p-state and D-state of doped SrTiO3 are higher than by pure
SrTiO3. We see that there must be a minor gap between both
the pure and doped SrTiO3 electronic states, which is based on
the band structure analysis. It might illustrate that why N-
doped and S-doped SrTiO3 have distinct characteristics. As a
result, we conclude that N and S-doping in SrTiO3 have two
essential consequences. The first one is that doping the S
atoms reduced the band gap significantly, whereas doping of
N atoms increased the bandgap of SrTiO3, and the second is
that after doping, we noticed a change in the type of the
bandgap from indirect to a direct bandgap.
Optical properties
Optical approaches are very successful in determining the
electronic band structure analytically. Investigations on
transmission, reflection, and optical reflection predict the
method for determining the solid's dielectric constant
(epsilon), which is related to the band structure. These quali-
ties are extremely useful in gaining a better understanding of
emerging physical properties and their possible applications.
The optical properties like absorption coefficient, reflectivity,
refractive index, energy loss function, dielectric function, and
conductivity have been used for the calculation of the inter-
action of light with matter. The interband transition is used to
calculate the optical spectra.
Such qualities are extremely useful in gaining a better
understanding of developing physical features and their
possible uses. In the absorption spectra, we observed the
maximum peaks at 23.82, 23.69, and 23.62 eV for pure SrTiO3,

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
 international journal of hydrogen energy xxx (xxxx) xxx 5

Fig. 2 e Band structures of (a) Pure SrTiO3 (b) S-doped SrTiO3 (c) N-doped SrTiO3.

see that the maximum reflectivity spectrum obtained by

Fig. 3 e Total density of state for the pure, N-doped and S-
doped SrTiO3.
S-doped SrTiO3, and N-doped SrTiO3 respectively as shown in
Fig. 5 (a). The Fig. 5 (b) indicates reflectivity spectrum of pure
SrTiO3, S-doped SrTiO3 and N-doped SrTiO3. Pure SrTiO3
shows 18% reflectivity, S-doped SrTiO3 shows the 26% and N-
doped SrTiO3 shows the 60% reflectivity of total radiation. We
doping of N in SrTiO3. We also observed that the reflection is
maximum at points where the absorption is minimum. The
clear influence of doping on the absorption spectra is
observed. The Fig. 5 (c) shows the refractive index (n). For Pure
SrTiO3 the values of n are 2.51, S-doped SrTiO3 shows 3.04, and
N-doped SrTiO3 shows 8.06. This indicates that the semi-
conductor SrTiO3 has been converted to metallic SrTiO3. Fig. 5
(d) shows the Loss function of pure SrTiO3, S-doped SrTiO3 and
N-doped SrTiO3. The observed maximum energy peaks of loss
function are at 27.45, 26.32, and 26.61 eV for pure SrTiO3, S-
doped, and N-doped SrTiO3, respectively. Fig. 5 (e) shows
dielectric function (real part) of pure SrTiO3, S-doped, and N-
doped SrTiO3. For Pure SrTiO3 dielectric function shows the
values 6.26, S-doped SrTiO3 shows 9.22, and N-doped SrTiO3
shows 39.96. Fig. 5 (f) displays conductivity (real part) of pure
SrTiO3, S-doped SrTiO3 and N-doped SrTiO3. It can be seen
that maximum peaks of conductivity (real part) are at 23.08,
22.97, and 23.10 eV for pure SrTiO3, S-doped SrTiO3, and N-
doped SrTiO3.

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
6 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 4 e Partial density of state for the (a) Pure SrTiO3 (b) N-doped SrTiO3 (c) S-doped SrTiO3.

These optical properties are interconnected and can be The above equations I (,) shows the absorption coeffi-
explained by using the equations from 1 to 6: cient, K (,) extinction coefficient, L (,) express the energy
loss function, n (,) refractive index, and R (,) represents the
εðuÞ ¼ ε1 ðuÞ þ iε2 ðuÞ (1) reflectivity coefficient.
The real and imaginary sections of the dielectric function The material with a bandgap less than 3.0 eV and a wave-
in the above equation are denoted by ε1(u) and ε2(u) length range within (400e700 nm) is considered a good
respectively. candidate for water splitting. The wavelength is calculated by
the formula given in Equation (7).
 1=2 1=2
IðuÞ ¼ 21=2 u½ ε21 ðuÞ þ ε21 ðuÞ  ε1 ðuÞ (2)
hc
l¼ (7)
E
KðuÞ ¼ IðuÞ=2ðuÞ (3)
Pure SrTiO3 shows better photocatalytic activity because

 its bandgap value lies in the visible region while the S-doped
LðuÞ ¼  Im εðuÞ1 ¼ ε2 ðuÞ ε1 ðuÞ2 þ ε2 ðuÞ2 (4) SrTiO3 photocatalyst shows less efficiency for photocatalytic
activity as its bandgap value decreases. For water splitting, N-
 1=2 1=2 doped SrTiO3 is found a better candidate than pure and S-
nðuÞ ¼ ½ε1 ðuÞ=2 þ ε21 ðuÞ þ ε21 ðuÞ =2 (5)
doped SrTiO3, as its bandgap is less than 3.0 eV and also it has


a wavelength of 610 nm which is in the visible region.
RðuÞ ¼ n þ i k  1 n þ i k þ 1 (6)

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
 international journal of hydrogen energy xxx (xxxx) xxx 7

Fig. 5 e A comparision of the optical properties of pure (Black), N-doped (Blue), and S-doped (Red) SrTiO3 (a) Absorption (b)
Reflectivity (c) Refractive index (d) Loss Function (e) Dielectric Function (real part) (f) Conductivity (real part). (For
interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)

electronic states of N-2p and O-2p. Researchers believe that a

Conclusion
The electronic and optical properties of pure SrTiO3, S-doped
SrTiO3, and N-doped SrTiO3 have been calculated using
density functional theory. According to our calculations, the
S-doped SrTiO3 have exhibited the declined trend in the
bandgap. The reduction of the bandgap could be due to the
cooperative effects of S-doped atoms, which have been the
primary cause of the SrTiO3 energy bandgap reduction. The
N-doped SrTiO3 has observed a minor band gap between the
minor bandgap that exists may improve light electron-hole
splitting and visible light absorption. Depending on our
findings, we have suggested the structure of light electron-
hole transportation that is effectively consistent with exper-
imental data. Furthermore, we suggest that N-doping is a
good strategy to boost visible light photocatalytic perfor-
mance. A large amount of visible light of this material pho-
tocatalytic activity was achieved by making the new energy
gap that absorbs visible light.

Please cite this article as: Rehman JU et al., Electronic and optical properties of nitrogen and sulfur doped strontium titanate as efficient
photocatalyst for water splitting: A DFT study, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.10.133
8 international journal of hydrogen energy xxx (xxxx) xxx
Declaration of competing interest
The authors declare that they have no known competing
financial interests or personal relationships that could have
appeared to influence the work reported in this paper.
Acknowledgment
The author (Imen Kebaili) extends her appreciation to the
Deanship of Scientific Research at King Khalid University,
Saudi Arabia for funding this work through Research Groups
Program under grant number (R.G.P.2/179/42).
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