Hindawi

Advances in Materials Science and Engineering

Volume 2023, Article ID 6525507, 10 pages
https://doi.org/10.1155/2023/6525507

Research Article
Investigation of Structural, Electronic, and Optical Properties of
Chalcogen-Doped ZrS2: A DFT Analysis

Sayedul Hasan,1 Mohammad Tanvir Ahmed ,2 Abdullah Al Roman,2 Shariful Islam ,1

and Farid Ahmed1
1
Department of Physics, Jahangirnagar University, Dhaka 1342, Bangladesh
2
Department of Physics, Jashore University of Science and Technology, Jashore 7408, Bangladesh

Correspondence should be addressed to Shariful Islam; s_islam@juniv.edu

Received 2 December 2022; Revised 7 February 2023; Accepted 9 February 2023; Published 23 February 2023

Academic Editor: Samia A. Gad

Copyright © 2023 Sayedul Hasan et al. Tis is an open access article distributed under the Creative Commons Attribution License,
which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Te electrical and optical characteristics of a ZrS2 monolayer doped with chalcogen atoms (O, Se, or Te), where dopants are
introduced by substituting the S atom, are examined on the basis of the density functional theory. Te semiconductors pristine
ZrS2 and O, Se, and Te-doped ZrS2 monolayers possessed indirect band gaps of 1.187 eV, 1.227 eV, 1.146 eV, and 0.922 eV,
respectively. According to the formation energy, the O-doped ZrS2 monolayer is more stable compared to Se-doped and Te-doped
ZrS2 monolayers. Te optical properties are very similar for both the undoped and doped ZrS2 monolayers. Te absorption
coefcient and optical conductivity are the highest in the ultraviolet energy region. Te designed materials are potentially suitable
for UV photodetection and UV fltering applications.

1. Introduction suggested to be opened using a variety of techniques,

Te approach of investigation on two-dimensional (2D)
materials, including graphene [1], silicone [2, 3], boron
nitride (BN) [4, 5], and transition metal dichalcogenide
(TMD) monolayers [6], was sparked by the discovery of
graphene in 2004 [7, 8]. A novel generation of transistors,
optoelectronic (OE) devices, energy storage, and gas
sensors are just a few of the exciting potential for in-
dustrial applications that these 2D materials provide, in
addition to opening up new felds [6, 9–13]. One of the
most robust materials ever tested is graphene, which has
sp 2-hybridized orbitals and a 2D honeycomb network
[14]. Graphene ofers a lot of potential for ultrahigh-
speed electronics, according to its unique electrical
characteristics, such as the quantum Hall efect (half-
integer), charge carriers, high migration rates, and sat-
uration velocities [15–19]. However, because graphene
has no band gap, it cannot be used in many optoelec-
tronic devices. Te band gap of graphene has now been
including the in-plane strain application [20, 21] and
external electric feld application along with chemical
modifcation [22–24]. In contrast, 2D semiconductor
materials made of stacked transition-metal dichalcoge-
nides have a naturally found band gap, and recent de-
velopments on feld efect transistors (FET) [11] based on
a TMD monolayer have drawn intense research atten-
tion. A transition metal dichalcogenide (TMD) layer (M)
is inserted between two chalcogens (X) layers to form the
hexagon, with alternately placed M and X atoms at the
corners. Each TMD layer is made up of three atomic
layers.
Tese molecular layers in bulk MX 2 are kept by the
Van der Waals force with a graphite-like Bernal stacking.
It is interesting to note that as the dimensionality goes
from 3D to 2D, MoX 2 and WX 2 experience alteration
between an indirect band gap and direct band gaps from
1.5 to 2.0 eV [25–28] which are appropriate for opto-
electronic (OE) applications and energy harvesting
2 Advances in Materials Science and Engineering
devices [27, 28]. Recently, an experimentally manufac-
tured novel 2D TMD called the ZrS 2 monolayer was
created [29, 30]. In order to investigate its electrical
transport capabilities, high and fast-responsive hexag-
onal ZrS 2monolayer-based FET devices have been syn-
thesized [31]. According to Ahmad et al., ZrS 2
nanostructures are potential candidates for high short-
circuit current, large-area solar cell applications [32].
However, the lack of thorough study work on doped 2D
ZrS 2 hinders future improvements and applications.
Tere are still many unknown doped ZrS 2 parameters
that are crucial for material design, including in-plane
stifness, optical reaction, adsorption coefcients, Pois-
son’s ratio, and geometrical efect on the band structure.
Terefore, there is an urgent need for a theoretical
analysis of these features. Moreover, we feel that the
doped ZrS2 monolayer merits special consideration given
the intricate and adaptable electrical architectures of 2D
TMD monolayers.
In this study, we focus on the chalcogen-doped ZrS2
monolayer’s structural, electrical, and optical characteristics
via the density functional theory (DFT) analysis. Our in-
terest in studying the consequences of dopants on various
properties of ZrS2 was inspired by the fact that, to our best
knowledge, there has not yet been a thorough exploration of
ZrS2 monolayers doped with chalcogen atoms.
2. Computational Details
Te DFT analysis is performed via the Cambridge Serial Total
Energy Package (CASTEP) code [33–35], and for the exchange-
correlation correction, the generalized gradient approximation
of the Perdew–Burke–Ernzerhof method was utilized [36]. Te
Broyden–Fletcher–Goldfarb–Shanno (BFGS) minimization al-
gorithm was used to analyze the geometrical parameters by
optimizing the pristine ZrS2 and X-doped ZrS2 (X = O, Se, and
Te) structures [37]. Te plane wave cutof energy of 600 eV is
chosen for the plane wave expansion and the 3 × 3 × 1k-points
grid is maintained by the Monkhorst–Pack scheme [37]. Te
tuning of cell parameters as well as atomic positions are per-
formed until the doping of the residual force is below 0.01 eV/Å
and till the convergence energy of 2 × 10−5 eV between two
stages is reached. Two ZrS2 layers and X-doped ZrS2layers are
separated by a distance of 29 Å vacuum region to avoid in-
terlayer interactions. In order to explore X doping in the
monolayer of ZrS2, it is designed with a supercell consisting of
3 × 3 × 1two-dimensional (2D) unit cells containing 18 sulfur
atoms and 9 zirconium atoms where 1 sulfur atom is replaced by
X atom, as shown in Figure 1. Te valance electrons for Zr, S, O,
Se, and Te are 4p6 5s2, 3s2 3p4, 2s2 2p4, 4s2 4p4, and 5s2 5p4,
respectively. For each system of doping, S atom is substituted by
a dopant atom maintaining the percentage of doping to 3.7%.
3. Results and Discussion
3.1. Optimized Structures. Figures 1(a)–1(e) show the top
and side views of the ZrS2 monolayer and X-doped ZrS2.
After total energy relaxation, the results of the optimization
of the pristine ZrS2 unit cell of the space group p63/mnc
revealed that the calculated lattice constant a is 3.68 Å and
the calculated Zr-S bond length is 2.57 Å, which satisfes
previous studies [38, 39]. Additionally, one sulfur atom in
the pristine monolayer of ZrS2 is replaced by other chalcogen
atoms such as O, Se, and Te. Te bond length varies and the
lattice constant changes very little as a result of chalcogen
atom doping concentration. Te bond length for O-doped
ZrS2 ranges from 2.557 Å to 2.598 Å. Similar to this, for Se-
doped ZrS2 and Te-doped ZrS2, the bond length varies from
2.531 Å to 2.593 Å and from 2.559 Å to 2.579 Å, respectively.
Te lattice constant decreases due to O doping whereas
increases after Se and Te doping. Tis variation occurred due to
the variation of the dopant diameter. O ion has a lesser diameter
compared to S, Se, and Te, i.e., O occupies a lesser volume
compared to other chalcogen ions, which can cause the decrease
in the cell volume as well as lattice constants. Hence, the lattice
constants can vary with the variation of dopant concentration.
Due to 3.7% doping, a slight change in lattice constants is
observed. Similarly, the lattice constant increases due to Se and
Te doping due to their larger ionic diameter.
Table 1 lists the specifc characteristics, including the
computed lattice constants (a), average bond lengths be-
tween Zr and the closest S and X atoms (DZr-S and DZr-X,
respectively), and the formation energy (EForm). Table 1
demonstrates that the link length rises as atomic radius
rises. For O-doped ZrS2, Se-doped ZrS2, and Te-doped ZrS2,
the bond length between the nearest Zr and the X-doped
atom (DZr-X) is 2.12 Å, 2.69 Å, and 2.93 Å, respectively. Te
formation energy EForm can be obtained from the following
equation [40–43]:
EForm � Edoped − Epristine + n μS − μX 􏼁. (1)
Here, Edoped is the total ground state energy of X (X � O,
Se, and Te)-doped ZrS2, Epristine is the total ground state
energy of the pristine ZrS2, μX andμS represent the chemical
potentials of the X (O, Se, and Te) and S atoms, and n is the
number of S atoms replaced by O, Se, and Te atoms. From
Table 1, we can see that O-doped ZrS2 has the most stable
structure and Te-doped ZrS2 has the least stable structure.
3.2. Mulliken and Hirshfeld Charge Analysis. Te Mulliken
charge analysis not only ofers an objective standard for atom-
to-atom bonding but also aids in determining if a bond is
covalent or ionic. A covalent bond is indicated by a higher bond
population, whereas a lower bond population indicates an ionic
bond formation. Other facets of the ionic character can be
measured using the efective ionic valance, that is, the gap
between the conventional ionic charge as well as the Mulliken
charge here on anion species. Greater values above zero show an
increase in covalency, whereas a value of zero represents the ideal
ionic bonding [44, 45]. Mulliken charge analysis has been carried
out to observe the charge distribution of the pure and chalcogen-
doped ZrS2, and the average Mulliken charge of every element is
displayed in Table 2.
Mulliken charge illustrates the partial atomic charges
that result from diferences in electronegativity inside
molecules. When two atoms with diferent electronegativ-
ities combine, the atom with a higher electronegativity
Advances in Materials Science and Engineering 3

(a) (b)

(c) (d)

(e)

Zr S O Se Te
Figure 1: Optimised structures of the top and side view of the (a) pristine ZrS2 and (b)–(d) O, Se- and Te-doped ZrS2 monolayer,
respectively.
4 Advances in Materials Science and Engineering

Table 1: Structural parameters (lattice constants (a), the average bond length between Zr and the nearest S atoms (DZr-S), the bond length
between nearest Zr and the X atom (DZr-X), and the formation energy (EForm)) of the pristine and single-doped ZrS2 structure.
X-doped ZrS2 a (Å) DZr-S(Å) DZr-X(Å) EForm in eV
Pristine 11.10 2.57 0 −37.87
X�O 11.03 2.58 (2.557 to 2.598) 2.12 −1.45
X � Se 11.12 2.57 (2.559 to 2.579) 2.69 0.82
X � Te 11.15 2.56 (2.531 to 2.593) 2.93 1.35

Table 2: Mulliken and Hirshfeld charges of pristine and chalcogen-doped ZrS2.

Mulliken charge analysis Hirshfeld charge analysis
Species
ZrS2 ZrS2@O ZrS2@Se ZrS2@Te ZrS2 ZrS2@O ZrS2@Se ZrS2@Te
S −0.36 −0.38 −0.36 −0.36 −0.16 −0.17 −0.16 −0.17
Zr 0.72 0.73 0.72 0.72 0.32 0.32 0.32 0.32
O −0.73 −0.32
Se −0.21 −0.12
Te 0.00 −0.03

attracts the bound electrons, turning it partially negative
while turning the other partially positive. Te S atom is more
electronegative in pure ZrS2, which means it will be partially
negative while the Zr atom is partially positive. Chalcogen
atoms are more electronegative than the transition metal
atom Zr in chalcogen-doped ZrS2. As a result, the Zr atoms
are partially positive and the chalcogen atoms are partially
negative. Using the Mulliken analysis scheme, these partially
positive and negative values are listed in Table 2. After
doping X � O, Se, and Te, it is observed that the partially
positive and negative charge values of Zr and S atoms have
altered, but the charge distribution of the doped ZrS2 sheet
has remained almost the same. Te interaction of the doped
atom causes the electron density in ZrS2 to deform, causing
this change.
Te Hirshfeld population analysis (HPA) scheme divides the
deformation density among the atoms of a molecule to express
atomic charges [44]. According to the Hirshfeld charge distri-
bution study shown in Table 2, the charge state of Zr is positive,
but the charge states of the chalcogen atoms (S, O, Se, and Te) are
negative. Te partially positive and negative charge values difer
between the HPA scheme and the Mulliken scheme because
these two analysis schemes are distinct from one another. HPA is
less dependent on the basis set than Mulliken charge
analysis [46].
3.3. Band Structure Analysis. In Figure 2, we exhibit the
pristine ZrS2 monolayer’s energy band structures and doped
ZrS2 monolayer calculated by the PBE method. Figure 2(a)
demonstrates that the pure ZrS2 single layer is indeed a semi-
conducting material with a band gap of 1.187 eV, which is
slightly greater than previous theoretical studies [47, 48]. Te
valance band maximum (VBM) is located at the Γ point,
whereas the conduction band minimum (CBM) is located at the
Q point of the Brillouin zone.
Figures 2(b)–2(d) show the band structures of the X-
doped ZrS2 sheet where we substitute one S atom with the
same chalcogen group atoms (X � O, Se, and Te). Te VBM
is located at the Γ point, although the CBM lies at the Q
point, which shows the X-doped ZrS2 (X � O, Se, and Te)
monolayers with a band gap of 1.227 eV, 1.146 eV, and
0.922 eV, respectively. Te band gap is increased for X � O-
doped ZrS2 than pristine ZrS2, but the other two X � Se and
Te-doped ZrS2 are decreased which means the VB and CB
are moved towards Fermi levels (EF), which is described by
a reduction of the band gap as the confnement of electrons
and holes increases and the size of the doped element
decreases [49].
3.4. Density of States (DOS) Analysis. By examining the
electron energy states close to the Fermi level (EF), DOS
analysis is the most fundamental way of determining
whether a material is an insulator or a metal. If there is
a continuous number of states present in EF, which shows
that there is no band gap, then the material will behave in
a metallic pattern. On the other hand, the absence of energy
levels in EF suggests the existence of a band gap, which
suggests that the material in question is either a semi-
conductor or an insulator.
Figure 3 shows the results of our analysis of the pristine ZrS2
sheet’s total density of states (T-DOSs) and partial density of
states (PDOSs) before and after doping. While the S-3p orbitals
have the largest presence in the valance band (VB), the Zr-3d
orbitals have the highest contribution to the conduction band
(CB) (Figure 3(a)). A situation is very similar to the one shown in
Figure 3(b), in which one of the S atoms is replaced by an O
atom. However, when the S atom is replaced by Se or Te, the VB
is dominated by the S-3p and Zr-4p electrons, while the CB is
contributed by the Zr-3d electrons. Tere is a signifcant hy-
bridization going on between the Zr-4p states and the S-3p states
in both the VB and the CB (Figures 3(c) and 3(d)). According to
the results of the T-DOSs, the CBM is further of from the Fermi
level in O-doped ZrS2 than in pristine ZrS2. On the other hand,
the CBM is closer to the Fermi level in Se- and Te-doped ZrS2
than in pristine ZrS2, and the CBM is furthest near the Fermi
level in Te-doped ZrS2.
Advances in Materials Science and Engineering 5

3 3

2 2

1 Eg=1.187 eV 1 Eg=1.277 eV
CBM CBM
Energy (eV)

Energy (eV)
VBM VBM
0 EF 0 EF

-1 -1

-2 -2

-3 -3

-4 -4
Γ F Q Z Γ Γ F Q Z Γ
K Points K Points
(a) (b)

3 3

2 2

1 Eg =1.146 eV 1
CBM Eg=0.922 eV CBM
Energy (eV)
Energy (eV)

VBM VBM
0 EF 0 EF

-1 -1

-2 -2

-3 -3

-4 -4
Γ F Q Z Γ Γ F Q Z Γ
K Points K Points
(c) (d)

Figure 2: Band structures of pristine and single-doped ZrS2. (a) ZrS2. (b) O-doped ZrS2. (c) Se-doped ZrS2. (d) Te-doped ZrS2.

3.5. Optical Properties. Te dielectric function can be used to
calculate frequency-dependent optical properties, such as
optical absorption, refectivity, loss function, and conduc-
tivity, where the Kramer–Kronig dispersion relation is used
to calculate the dielectric function [50]. Te optical prop-
erties of ZrS2 and X-doped ZrS2 materials are demonstrated
in Figure 4 for energy ranging up to 18 eV. According to
Figure 4(a), the absorption (α) explains the absorption of
photons per unit distance in the medium [51]. Maximum
absorption is found in the ultraviolet energy region. How-
ever, all the structures showed a wide and fne absorption in
the range of 3–14 eV. Te maximum absorption coefcient
of the pristine ZrS2 structure of 81733.86 cm−1 at 6.17 eV is
observed, which signifes that a fraction of the micron
thickness of the ZrS2 is sufcient to absorb most of the
incident waves within the given energy range. Te corre-
sponding penetration depth for the 6.17 eV photons is about
0.12 μm.
Similarly, the maximum value of α for the Se-doped
ZrS2, O-doped ZrS2, and Te-doped ZrS2 is 80898.60 cm−1 at
6.17 eV, 79880.6369 cm−1 at 6.22 eV, and 77192.15 cm−1 at
6.15 eV, which correspond to 0.123 μm, 0.125 μm, and
0.13 μm, respectively. A very slight red shit (blue shift) is
observed in the absorption edge at the low energy region for
Se-doped ZrS2 and Te-doped ZrS2 (O-doped ZrS2), which
satisfes the decrease (increase) of the band gap after doping.
Te absence of absorption in the 0 eV–1.16 eV range signifes
annihilation [52]. Tese fndings indicate that such struc-
tures could be used in UV flters and UV photodetectors.
Figure 4(b) shows the dielectric function (real) ε1 (ω)
which represents the polarization of light in a material. It is
maximum from near-infrared (0.29 eV) to visible photon
(2.31 eV), particularly for green photons at about 2.31 eV.
Te dielectric function has multiple peaks, which dissipate
with increasing photon energy. It drops to a near value of
zero value (0.28, 0.35, 0.29, and 0.36) at 6.70 eV for ZrS2 and
6.79 eV, 6.67 eV, and 6.65 eV for X-doped ZrS2 (X � O, Se,
and Te), respectively. Te energy loss function reports the
loss of energy caused by fast-moving electrons through
matter. Te loss function has a wide variety of prominent
peaks for a wide energy range (Figure 4(g)). Te plasmonic
energy (ℏωp) is shown by the major peak of the loss function
6 Advances in Materials Science and Engineering

50 50
EF EF
40 40

Density of States (ZrS2@O)

Density of States (ZrS2)

30 30

20 20

10 10

0 0
-4 -3 -2 -1 0 1 2 3 4 -5 -4 -3 -2 -1 0 1 2 3 4
Energy (eV) Energy (eV)

Total-DOS Zr-d Total-DOS S-S

Zr-S S-S Zr-S S-P
Zr-P S-P Zr-P O-S
Zr-d O-p
(a) (b)
50 50

EF
EF
40 40
Density of States (ZrS2@Te)
Density of States (ZrS2@Se)

30 30

20 20

10 10

0 0
-4 -3 -2 -1 0 1 2 3 4 -4 -3 -2 -1 0 1 2 3 4
Energy (eV) Energy (eV)

Total-DOS S-S Total-DOS S-S

Zr-S S-P Zr-S S-P
Zr-P Se-S Zr-P Te-S
Zr-d Se-P Zr-d Te-P
(c) (d)

Figure 3: Te density of states of the pristine and single-doped ZrS2 monolayers. (a) Pristine ZrS2. (b) O-doped ZrS2. (c) Se-doped ZrS2. (d)
Te-doped ZrS2.

diagram. Te several energy loss peaks for ZrS2 and X-doped
ZrS2 (X � O, Se, and Te) are observed at 1.82, 3.95, 5.90, and
7.48 eV, which correspond to their plasma frequency.
Figure 4(c) shows the imaginary dielectric function ε2
(ω). From our computed results, the peaks of the imaginary
parts of the dielectric function show at visible and UV energy
regions. Te interband transition from VB to CB is asso-
ciated with 1.44 eV and 3.12 eV, but the value of the
imaginary part of the dielectric constant is a small change for
doped ZrS2 monolayers than pristine ZrS2 structures.
Figure 4(d) exhibits the conductivity of the pristine and
doped structures. It measures the number of free charge
carriers generated as a result of bond breakage caused by the
electron-photon interaction [53]. For all the structures, it
reaches an extreme in the UV energy region. Te maximum
values are observed at 5.67 eV, 5.76 eV, 5.65 eV, and 5.61 eV
for ZrS2 and X-doped ZrS2 (O, Se, and Te), respectively, and
the conductance vanishes for higher energies, i.e., the
conductivity peak blue shifted after O-doping but red-
shifted after Se and Te-doping. Tis result signifes that
comparatively less energy photons are required to achieve
maximum conductivity for Te-doped ZrS2. Figure 4(e)
Advances in Materials Science and Engineering 7

3.5
8.0×104
3.0

Dielectric Function (ε1)

Absorption (cm-1)

6.0×104 2.5

2.0
4.0×104
1.5

2.0×104 1.0

0.5
0.0
0 3 6 9 12 15 18 0 3 6 9 12 15 18
Energy (eV) Energy (eV)

ZrS2 ZrS2@Se ZrS2 ZrS2@Se

ZrS2@O ZrS2@Te ZrS2@O ZrS2@Te

(a) (b)

1.4
2.0
1.2
Dielectric Function (ε2)

Conductivity (1/fs)

1.0
1.5
0.8

1.0 0.6

0.4
0.5
0.2

0.0 0.0
0 3 6 9 12 15 18 0 3 6 9 12 15 18
Energy (eV) Energy (eV)
ZrS2 ZrS2@Se ZrS2 ZrS2@Se
ZrS2@O ZrS2@Te ZrS2@O ZrS2@Te
(c) (d)
Figure 4: Continued.
8 Advances in Materials Science and Engineering

0.14 2.0

0.12 1.8

0.10

Refractive Index (n)

1.6
Reflectivity

0.08
1.4
0.06
1.2
0.04

0.02 1.0

0.00 0.8
0 3 6 9 12 15 18 0 3 6 9 12 15 18
Energy (eV) Energy (eV)

ZrS2 ZrS2@Se ZrS2 ZrS2@Se

ZrS2@O ZrS2@Te ZrS2@O ZrS2@Te

(e) (f )

1.2

1.0
Loss Function

0.8

0.6

0.4

0.2

0.0
0 3 6 9 12 15 18
Energy (eV)

ZrS2 ZrS2@Se
ZrS2@O ZrS2@Te

(g)

Figure 4: Diagrams of the optical parameters (absorption (a), dielectric function (real) (b), dielectric function (imaginary) (c), conductivity
(d), refectivity (e), refractive index (f ), and loss function (g)) of pristine ZrS2 and X (X � O, Se, and Te)-doped ZrS2.

describes the refection of the structures, which is frequency-
dependent. When compared to other energies, the mini-
mum absorption for UV photons shows a high refectivity in
this area. Refectivity represents the fraction of loss of the
incident energy via refection. In the visible energy range, the
refectivity ranges between 0.04 and 0.13 with a maximum in
the green wavelength region. In the higher energy region, up
to 13.6% of refection is observed for the pristine ZrS2.
Meanwhile, the refectivity decreased signifcantly after
doping in visible and UV regions.
Te refectivity spectra also show red shifting after O-
doping and blue shifting after Se and Te-doping. All the
structures show very less refection of incident photons
(<14%), which can provide better performance in opto-
electronic applications. Since both the refectivity and
refractive index (η) represent the lowering of light speed in
the medium, curves for η follow the analogous pattern as the
dielectric function’s real part, as shown in Figure 4(f ). Te
structures possess a comparatively higher refractive index in
the visible energy region. Te fact that there is no optical
response above 15 eV means that the electronic coupling is
low above these energies and that photons above such en-
ergies face little to no resistance as they fow through the
material.
4. Conclusion
Te structural, optical, and electronic properties of ZrS2 and
chalcogen atoms mono-doping ZrS2 are studied using the
frst-principle methods based on DFT. A slight deformation
Advances in Materials Science and Engineering
of the unit cell was observed after doping due to the variation
of dopant radius. Te minimum formation energy among
the doped structures is for O-doped ZrS2 which signifes the
most stable structure. All the structures are shown with the
CBM and VBM located at Q and Γ points, respectively. Te
pristine ZrS2 and O, Se, or Te-doped ZrS2 monolayers are
indirect band gap semiconductors with band gaps of
1.187 eV, 1.227 eV, 1.146 eV, and 0.922 eV, respectively.
According to the density of states analysis, the S-3p orbital
for pristine ZrS2 monolayer and S-3p and Zr-4p orbitals for
doped ZrS2 monolayers contribute to the VBM, but the Zr-
3d orbital is contributed to the CBM. All the structures
showed maximum optical conductivity and strong ab-
sorption with a maximum absorption coefcient over
104 cm−1 in the UV region, suggesting that the structure is
very suitable for UV flter and detector applications.
Data Availability
Research data are not shared since they are still a part of an
ongoing research.
Conflicts of Interest
Te authors declare that they have no conficts of interest.
Acknowledgments
Tis research was supported by the Condensed Matter
Physics Lab and the authors thank the National Science and
Technology (NST) Fellowship, under the Ministry of Science
and Technology, Bangladesh, for ofering fnancial support
for this research.
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