Computational Condensed Matter 33 (2022) e00746

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Computational Condensed Matter

journal homepage: www.elsevier.com/locate/cocom

First principles investigations of optoelectronic and magnetic properties of

co-doped zinc sulphide by 3d and 4f elements
H. Hedjar a, *, S. Meskine a, A. Boukortt a, H. Bennacer a, b, A. Benaouad a
a
Elaboration and Characterization Physico-Mechanical and Metallurgical of Materials Laboratory (ECP3M), Abdelhamid Ibn Badis University-Mostaganem, Route
Nationale N◦ 11, Kharrouba, 27000, Mostaganem, Algeria
b
Electronics Department, Faculty of Technology, Mohamed Boudiaf University of M’sila, 28000, Algeria

A B S T R A C T

In this work, optoelectronic and magnetic properties of Co-doped and (Co, Sm) co-doped ZnS have been studied using the first principles calculation based on density
functional theory (DFT) and FP-LAPW method with GGA and GGA + U approximations in zinc blende structure. The lattice parameter will increase by (Co, Sm) co-
doping ZnS. The difference in total energy is calculated and confirms the stability of ZnS: Co in ferromagnetic states (FM) and ZnS: (Co, Sm) in antiferromagnetic
states (AFM). The total magnetic moment is found to be more interesting by (Co, Sm) co-doping. The band structure, the total density of states (TDOS) and partial
density of states (PDOS) show that ZnS: Co has a semiconducting character. While ZnS: (Co, Sm) has half-metallic character behavior with 100% spin polarization at
the Fermi level provided by the RE-4f states. Moreover, optical properties such as dielectric functions and absorption coefficients for ZnS: Co and ZnS: (Co, Sm) were
also discussed and found to be more interesting in the visible region by (Co, Sm) co-doping. The improved optical and magnetic results indicate that (Co, Sm) co-
doped ZnS can be used as a promising candidate for optoelectronic and spintronic devices in the future.

1. Introduction exhibited enhanced room temperature ferromagnetic RTFM behavior.

Another time, B. Poornaprakash et al. confirmed this idea by co-doping
For a long time, zinc sulphide has attracted an ampule focus in ZnS with Co and Er as 4f-and RE ions [32]. (Gd–Mn) and (Gd–Co)
different areas [1–5]. It is known as an interesting semiconductor co-doped ZnO were also studied by a hydrothermal method and showed
compound with a large direct bandgap of 3.67 eV and attractive optical interesting results [33,34]. The saturation magnetization for ZnO film is
properties in the visible region [6–9]. ZnS is considered a promising host enhanced by (Co, Er) co-implanting compared to Co and Er individually
semi-conductor for a large game of ions [10–15]. Magnetic ions (3d and doped ZnO [35]. In our previous work, we obtained the ferromagnetic
4f) doped ZnS, in particular, have piqued the interest of researchers, in character by co-doping CdS with Gd as 4f-RE and Mn as 3d-TM with the
the spintronic and optoelectronic fields [16–26]. Hence, the obtained GGA + U approximation [36]. The ferromagnetic character was also
properties by doping ZnS with magnetic ions are still low and frail in shown for a small co-doping of ZnO (Co-Sm) [37]. The idea of co-doping
comparison with the needs of the new generations of optoelectronic and with both transition metals and rare earth metals piqued our interest.
spintronic applications. Co-doping with two different magnetic ions may We restudied the electronic structure and magnetic and optical prop­
be the solution to enhance the magnetic and optical properties of such erties of ZnS co-doped by Co and Sm using first principles calculations
material. Extensive studies have been conducted with the aim of with the FP-LAPW [38] method and the GGA and GGA + U approxi­
enhancing the properties of such material by co-doping [27–30]. It is mations [39]. We hope that this study opens a new pathway for
believed that co-doping with transition and rare earth ions may attain advanced applications in optoelectronics and spintronic devices.
the ferromagnetic character at room temperature and enhance the
magnetic moment and the optical properties of the host material 2. Computational method
because of the highest magnetic moment of 4f-RE and their excellent
optical properties in contrast with co-doping with two transition metals. We used first principles calculations to calculate the electronic
In 2017, B. Poornaprakash et al. established this idea by co-doping ZnS structure, and magnetic and optical properties of Co doped ZnS and (Co,
with Co as 3d-TM ion and Sm as 4f-and RE ion [31]. In comparison to Co Sm) co-doped ZnS with the full potential linearized augmented plane
and Sm individually doped ZnS nanoparticles, Sm + Co co-doped ZnS wave (FP-LAPW) [38] method based on density functional theory (DFT)

* Corresponding author.
E-mail addresses: [email protected], [email protected] (H. Hedjar).

https://doi.org/10.1016/j.cocom.2022.e00746
Received 22 July 2022; Received in revised form 9 September 2022; Accepted 10 September 2022
Available online 26 September 2022
2352-2143/© 2022 Elsevier B.V. All rights reserved.
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Fig. 1. The crystalline structure of ZnS:Co and ZnS: (Co, Sm).

[40,41], as implemented in the Wien2k code [42]. The exchange and the two phases of FM and AFM [5,31,32]. While the ΔE value is negative
correlation potential were treated by using the generalized gradient in the case of ZnS: (Co, Sm), this means that the antiferromagnetic state
approximation with the additional Hubbard correlation term GGA + U is energetically more stable than the ferromagnetic state. Moreover, ZnS
[39,43]. The Hubbard parameter was set at U = 4 eV and 8 eV for 3d and co-doped with Co and Sm exhibits a ferromagnetic character at room
4f electrons of Co and Sm [23,44,45] respectively. The J parameter was temperature (RTFM) with a concentration of 0.02% of Co and 0.02% of
set at 0 eV. The experimental work of Poornaprakash et al. revealed that Sm [31]. The differences in total energy and the total and partial mag­
all the studied systems (ZnS: Co and ZnS: (Co, Sm)) exhibited cubic netic moments of each system are listed in Table 2 (see Table 3).
structure [31]. We use a supercell of 32 atoms (16 atoms of Zn and 16 The magnetic properties are depending on the arrangement of the
atoms of S). In these calculations, we substitute two Zn atoms with two spin orientation of the magnetic ions [36], the electronic configuration
Co ions, in the case of ZnS: Co, which corresponds to a cobalt concen­ of both Co (4s23d7), and Sm (6s25d04f6), and also its magnetic moments
tration of 12.5%. For ZnS: (Co, Sm), we substitute two Zn ions with one which are 3 μB for the Co and 6 μB for the Sm ions. For the ZnS: Co
Co ion and one Sm ion. The crystalline structures are shown in Fig. 1. We system, the total magnetic moment is contributed from the 3d transition
used the parameter RMT*Kmax = 7 to determine the matrix size, where metal ion (Co atom). Thus, for the ZnS: (Co, Sm) system, the total
Kmax is the plane wave cut-off and RMT is the smallest of all atomic magnetic moments are as follows 8.36 μB and − 2.99 μB for FM and AFM
sphere radii. The RMT chosen values of Zn, S, Co, and Sm are set at 2.0, phases, respectively. The magnetic moment of the Zn atom is negligible.
1.8, 2.0, and 2.5, respectively. The Brillouin zone integration is per­ Thus, the total magnetic moment of the ZnS: (Co, Sm) system is mainly
formed using the Gamma-centred Monkhorst–Pack scheme with 5 × 5 × contributed by the Co and Sm atoms with seven 3d and six 4f electrons
5 k-points [36]. and its four nearest S atoms with six 3p electrons induced small local
magnetic moments by the Co and Sm atoms. This result means that the
3. Electronic and magnetic properties of ZnS:Co and ZnS: (co, rare earth element has a great effect on the magnetic properties.
Sm) Moreover, to understand the effect of doping and co-doping by Co
and (Co, Sm) on the electronic properties of ZnS, the spin-polarized
To define the structural parameters for the doped and co-doped electronic band structures and the densities of states (TDOS and
systems, we optimize the total ground state energy against unit cell PDOS) of ZnS: Co and ZnS:(Co, Sm) are calculated by the GGA + U
volume by using the famous Murnaghan’s equation of states [46] with approximations and plotted in Figs. 3 and 4. These calculations show
the GGA approximation [43] in two phases: the ferromagnetic phase and that the ZnS: Co exhibits the direct bandgap at the Brillouin zone point in
the antiferromagnetic phase. The calculated total energy of all systems both directions. The band gap values are 2.048 eV and 2.315 eV for the
in the ferromagnetic and antiferromagnetic phases is depicted in Fig. 2. spin up and the spin down, successfully. Thus, the overall response of the
The obtained results from the fitting of equilibrium structural pa­ doped system ZnS: Co is FM semiconducting, making it a suitable ma­
rameters such as the lattice constant a (A◦ ), the bulk modulus B (GPa), terial for applications like magnetic sensors, optical devices, information
and its first pressure derivative (B’), have been summarized in Table 1. storage, and processing devices [17].
In our previous work [23], the lattice parameter of non-doped ZnS In the case of the co-doping system ZnS: (Co, Sm), the system has a
was calculated. It was found to be 5.45 A◦ . For the ZnS: Co system, the semiconductor character with a direct gap at the point (Γ-Γ) of the
calculated lattice constant is 5.42 A◦ . The small ionic radius of Co2+ Brillouin zone in the spin down with a slight increase in its value of 2.01
(0.58 A◦ ) [31] compared to that of Zn2+ (0.74 A◦ ) [31] results in a slight eV. For the spin-up, we see that we have an overlap between the valence
decrease in the lattice constant of (− 0.2%) compared to the lattice band (VB) and the conduction band (CB), which shows the metallic
constant of the non-doped ZnS. We can notice that the lattice parameter character. This means that ZnS: (Co, Sm) has a half-metallic character.
value increases by Sm co-doping and will be 5.49 A◦ . This is because of The change in the value and the nature of band gap energy is mainly due
the ionic radius of the Sm3+ ion (0.95 A◦ ), which is bigger than that of to the sp–d and sp–f exchange interactions between the band electrons
Co2+ (0.58 A◦ ) and Zn2+ (0.74 A◦ ) [31]. and the localized d and f electrons of the Co and Sm ions.
The difference in total energy ΔE between the ferromagnetic (FM) The total and partial densities of states TDOS and PDOS of the doped
state and the antiferromagnetic (AFM) state is calculated with the aim of and co-doped systems ZnS: Co and ZnS: (Co, Sm) are calculated by FP-
identifying the magnetic stability. For the ZnS: Co, the ferromagnetic LAPW using the GGA + U approximation and are depicted in Fig. 4.
state is energetically more stable than the antiferromagnetic state The Fermi level EF is set at zero energy and is represented by the vertical
because of the positive value of ΔE. Co doped ZnS was found stable in red dashed line. For the doped system ZnS: Co, we can see the

2
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Fig. 2. The optimized energy of ZnS:Co, ZnS: (Co, Sm) in the FM and AFM phases.

semiconducting character in both directions. The Co-3d states reside

Table 1 entirely inside the valence band in the spin up direction, while in the
The calculated equilibrium constant a (A◦ ), bulk modulus B (GPa), first order spin down direction; the Co-3d states move the valence states down in
pressure derivative of the bulk modulus B0 with others experimental and energy without affecting the semiconductor character [17].
theoretical works. For the co-doped system ZnS: (Co, Sm), it is noted that the intro­
Compound a(A◦ ) B(GPa) B′ duction of Sm in the ZnS: Co system changes the electronic nature from a
Un-doped ZnS Our work 5.45a
89.22a
5.14a semiconductor character to a half-metallic character. We can see a
ZnS: CO Our work 5.420 71.46 5.39 bandgap of 2.01 eV, in the spin down direction. While in the spin up
Other works 5.44c 76.21b direction, we can see a localization of a new peak at the Fermi level
ZnS:(Co,Sm) Our work 5.49 69.28 4.28 constructed by the hybridization of Sm-4f states and S-2p states. The
a
Theoretical work Ref [23]. valence band (VB) is formed by the hybridization between S-2p or Zn-3d
b
Theoretical work Ref [17]. states and Sm-4f states (from − 1.62 eV to − 0.66 eV). The conduction
c
Theoretical work Ref [47]. band (CB) is composed of the major contribution of Co-3d states in the

3
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Table 2
The total magnetic moment MTOT, and local magnetic moment of Co and Sm, on the ferromagnetic (FM) and antiferromagnetic ordering (AFM).
System Approximation ΔE (meV) Ferromagnetic ordering Antiferromagnetic ordering
TOT
M Co
M Sm M MCo MSm MTOT

(μB) (μB) (μB) (μB) (μB) (μB)

ZnS: Co GGA 10.2 2.22 - 5.22 − 2.22 - 0.001

a a a,b
56 2.98 3
GGA + U 9.3 2.63 - 6.00 − 2.6 - 0.002
ZnS:(Co, Sm) GGA − 169.9 2.07 5.35 8.16 2.13 − 5.43 − 3.1
GGA + U − 163.6 2.61 5.75 8.36 2.60 − 5.74 − 3

a
Theoretical work Ref [17].
b
Theoretical work Ref [47].

Table 3 increase by Sm co-doping into ZnS: Co in the energy range of 0 eV and

The energy band gap of ZnS:Co and ZnS:(Co, Sm) by GGA and GGA + U in decreases after that. The effect of Sm co-doping on the ZnS:Co is clear on
comparison with others experimental ant theoretical works. the real part of the dielectric function. From Fig. 6, we can see that ε1
Compound Approximation Egup Egdn slightly increase in intensity by Sm co-doping in the energy range 0
a
eV–3.4 eV. But in the energy range 3.4 eV–8 eV we notice a remarkable
Un-doped ZnS Our work GGA 1.89 –
decrease by Sm co-doping. After 7.90 eV, ε1 (ω) will be negative. It
ZnS:Co Our work GGA 1.18 1.88
GGA + U 2.048 2.315 shows a minimum and then slowly increases towards zero at higher
Other work 3.93b,2.40c energies. The static dielectric constant ε1 (0) is around 3.5 eV–3.7 eV for
ZnS: (Co, Sm) Our work GGA – 1.58 the doped and co-doped systems, respectively in both directions
GGA + U – 2.01 The calculated imaginary part ε2 and real part ε1 of the dielectric
Other work 3.73b
function of ZnS:Co and ZnS: (Co, Sm) in both spin up and spin down
a
Theoretical work Ref [23]. directions are shown in Figs. 5 and 6
b
Experimental work Ref [31,32]. Fig. 7 Shows that the absorption coefficient of ZnS: Co and ZnS: (Co,
c
Theoretical work Ref [17]. Sm). The obtained curves are confirmed by the imaginary part of
dielectric function curves. It is well known that the absorption coeffi­
region from (1 eV–2.1 eV) and of a weak contribution of S-2p and Zn-3d cient is related directly to the imaginary part of dielectric functionε2 by
and S-2p states from (2.1 eV–5 eV). While the contribution of f states is the relationship:
seen only at the Fermi level with an intense peak and it is very low in
{ [ ]}1 2
both CB and VB.
/
1 ( 2 )2
α(ω) = 2ω ε1 + ε21 − ε1 (3)
2
4. Optical properties
The absorption edge appears at around 2 eV, which corresponds to
the calculated bandgaps. While the estimated optical bandgaps for ZnS:
The interaction between incident photons and the condensed matter
Co and ZnS: (Co, Sm) are 3.68 eV and 3.73 eV, respectively, successfully
gives rise to different optical transitions (absorption, refraction …). The
[31]. α(ω)starts to increase after that and reaches a maximum value at
complex dielectric function, ε(ω), can describe all these interactions.
5.5–6 eV for ZnS: Co, Sm, and ZnS: Co, respectively. Which corresponds
The dielectric function is combined into a real part ε1 and an imaginary
to the UV region. We can explain that by the size effect of the Co ion
part ε2 . It is expressed by[48][36]:
[49]. We can see clearly that the absorption coefficient increases by Sm
ε(ω) = ε1 (ω) + iε2 (ω) (2) co-doping in both directions in the energy range of (2 eV–6 eV) and
decreases after that. We think that by Sm-co-doping, we can enhance the
The real and imaginary parts of the dielectric function, the absorp­
optical properties of ZnS: Co in the visible region. The same results are
tion coefficient, and the refractive index as a function of the energy of
given by B. Poornaprakash et al. [31]. The two studied systems are
ZnS: Co and ZnS: (Co, Sm) by GGA + U are plotted in Fig. 5 to Fig. 7.
suitable materials for optoelectronic and photovoltaic applications.
The imaginary part of the dielectric function describes all the inter-
band transitions [48]. Its critical value is in direct proportion to the
5. Conclusion
optical band gap. For ZnS: Co, the corresponding values are 1.99 eV and
2.01 eV in the spin up and spin down, respectively. We can note five
In conclusion, we have investigated the optoelectronic and magnetic
main peaks in the spin up direction: three small ones at 3.85 eV, 4.5 eV,
properties of Co doped and (Co, Sm) co-doped ZnS with the FP-LAPW
and 5 eV may come from the transition from 2p states of S to 3d states of
method by using the GGA and GGA + U approximations. The structural
Co, and three big ones at 6 eV, 7.5 eV, and 8.01 eV come from the
parameter was found to be decreased by Co doping and it was increased by
transition from 3d states of Co to 2p states of S or 3d states of Zn, ac­
(Co, Sm) co-doping. Magnetic stability is defined by calculating the dif­
cording to the PDOS curves. In the spin down direction, we note a small
ference in total energy ΔE. The ZnS: Co is more stable in a ferromagnetic
peak at 3 eV that comes from the transition from 3d states of Co to 2p
state (FM). While, in the case of (Co, Sm), co-doping is stable in the anti­
states of S and three big peaks at 4 eV, 6 eV, and 8 eV. For ZnS: (Co, Sm),
ferromagnetic state (AFM). The total magnetic moment is found to be very
the critical values of the imaginary part of the dielectric function are
interesting by Sm co-doping. The calculations of the band structure, TDOS
1.99 eV and 1.69 eV in the spin up and spin down, respectively. By Sm
and PDOS show the semiconducting character of the ZnS: Co with a direct
co-doping, we can see four main peaks at 2.65 eV, 4.60 eV, 5.75 eV, and
band gap and the half metallic character of ZnS: (Co, Sm). The optical
7.8 eV in the spin up direction. Combining with the PDOS curves (Fig. 4),
properties (the real and imaginary parts of the dielectric function and the
the peak at 2.65 eV comes from the transition from the 4f states of Sm to
absorption coefficient) are calculated and found to be more interesting in
the 3d states of Co. The peaks at 4.60 eV and 5.75 eV come from the
the visible region by (Co, Sm) co-doping. The improved optoelectronic and
transition from 3d states of Zn or 2p of S to 3d states of Co or from 4f
magnetic properties of (Co, Sm) co-doped ZnS candidates shed light on
states of Sm to 3d states of Zn or 2p of S. For the spin down direction,
their future applications in optoelectronic and spintronic devices.
four peaks are noted at 1.69 eV, 4.60 eV, 5.75 eV, and 7.88 eV. The

4
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Fig. 3. Electronic band structures of ZnS:Co and ZnS: (Co, Sm) with GGA + U approximation, in both directions spin up and spin down.

5
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Fig. 4. TDOS and PDOS of a) ZnS: Co and b) ZnS: (Co, Sm).

Fig. 5. The imaginary part of dielectric function ε1 as function of energy of ZnS: Co and ZnS: (Co, Sm) by GGA + U, in spin Up and spin down directions.

6
H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

Fig. 6. The real part of dielectric function ε2 as function of energy of ZnS: Co and ZnS: (Co, Sm) by GGA + U, in spin Up and spin down directions.

Fig. 7. The absorption coefficient as function of energy of ZnS: Co and ZnS: (Co, Sm) by GGA + U, in spin Up and spin down directions.
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H. Hedjar et al. Computational Condensed Matter 33 (2022) e00746

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[19] AhmedAL-Osta, Adnan Alnehia, A.A. Qaid, Hassan T. Al-Ahsab, AnnasAl-Sharabi. .
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lationships which may be considered as potential competing interests: 164162.
This work was supported by the National Academy of Sciences [project [21] S. Fathhoor Rabbani, I.B. Shameem Banu, J. Alloys Compd. 695 (25) (2017)
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