Solid State Sciences 153 (2024) 107554

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Solid State Sciences

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

First principles study of structural, electronic, optical and thermoelectric

properties of Ag3XY2 (X = Cu, Cd, Zn: Y– – Se, Te)
Fahad Ali Khan a, M. Usman Saeed a, Uzair Khan a, Hosam O. Elansary b, c, Ahmed Z. Dewidar b, d,
Aziz-Ur-Rahim Bacha e, Y. Saeed a, *
a
Department of Physics, Abbottabad University of Science and Technology, Abbottabad, KPK, Pakistan
b
Prince Sultan Bin Abdulaziz International Prize for Water Chair, Prince Sultan Institute for Environmental, Water and Desert Research, King Saud University, Riyadh,
11451, Saudi Arabia
c
Department of Plant Production, College of Food & Agriculture Sciences, King Saud University, Riyadh, 11451, Saudi Arabia
d
Department of Agriculture Enineering, College of Food & Agriculture Sciences, King Saud University, Riyadh, 11451, Saudi Arabia
e
State Key Laboratory of Urban Water Resource and Environment, Shenzhen Key Laboratory of Organic Pollution Prevention and Control, School of Civil and
Environmental Engineering, Harbin Institute of Technology Shenzhen, Shenzhen, 518055, PR China

A B S T R A C T

The investigation of the structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn; Y–
–Se, Te) with full potential linearized augmented
plane wave (FP-LAPW) method has been carried. To get accurate bandgap values the modified Becke-Johnson (mBJ) exchange potential was applied. Two materials
Ag3CuSe2 and Ag3CuTe2 have band gap values of 0.62 eV and 0.53 eV. TDOS plot of these materials gives the contribution of each element (Ag, Cu, Se/Te) in VBM and
CBM. The optical properties found that Ag3CuTe2 has higher optical conductivity than Ag3CuSe2 and also has a high absorption coefficient. Thermoelectric properties
were calculated and it is observed that the numerical value of Seebeck coefficient of Ag3CuSe2 is higher than Ag3CuTe2 at room temperature. But from the calculation
of the figure of merit (ZT), we concluded that Ag3CuTe2 has high value of ZT than Ag3CuSe2 in both p− type and n− type regions. So, Ag3CuTe2 can be used as the best
thermoelectric material in both p− type and n− type as compared to Ag3CuSe2.

1. Introduction
Thermoelectric materials, which convert heat into electric power are
of growing interest for energy conversion. A number of promising
classes of materials have been identified: bismuth tellurids [1–4]
III-nitrides (AlInN and InGaN) [5–9] SiGe alloys [10,11], oxides [12],
perovskites [13] double perovskites [14,15], double perovskite oxides
[16], half− Heusler (HH) materials [17–20] Mg doped ZnTe alloy [21],
Mg doped mercury selenide (HgSe) [22] foluoro-perovskite [23,24].
Due to their stability against oxidation, oxides are most suitable for
power generation from waste heat at high temperature (in air). Layered
cobalt oxides have received special attention [25–28]. Minerals
fischesserite (Ag3AuSe2) and petzite (Ag3AuTe2) are known as silver
gold chalcogenide [29]. Silver gold telluride (Ag3AuTe2), was first
discovered by Petz in 1845 called petzite [30]. It’s a soft steel gray
mineral that’s usually formed by hydrothermal activity below 320 C it
possesses cubic crystal structure and is classified as a space group (I432)
[31] identified Fischesserite, a silver gold selenide (Ag3AuSe2), as a
mineral type in 2004. It also has cubic crystal structure below 270◦ C
with space group (I432).These materials have large magneto-resistance
and have applications such as magnetic field sensors [32]. Further,
Husmann et al. [33] noted that fischesserite shows remarkable struc­
tural and chemical similarities to petzite so it is the selenium analogue of
petzite. Tavernier et al. [34] uses the method of differential thermal
analysis to study Ag3AuSe2 and reported that its transition temperature
is 543 K. At low-temperature variation, the band structure of
β-Ag3AuSe2 had investigated [29]. And found that it has a direct
bandgap of 0.2 eV. According to Wiegers [35] β-Ag3AuSe2 is a p-type
semiconductor with an energy gap of 1.0 eV. By using the first-principle
technique Young et al. [36] investigated that pure Ag3AuSe2 is a p-type
semi-conductor with a narrow band-gap and had a large value of See­
beck coefficient i-e 530 μV/K. Faizan and his coworkers [37] also used
the first-principle method of DFT with the (PBE-GGA) Perdew, Burke,
and Ernzerhof generalized gradient approximation to explore the op­
toelectronic and optical properties of Ag3AuTe2 (petzite) and Ag3AuSe2
(fischesserite). The effective mass calculations confirms that these
compounds are p-type in nature. Different parameters (Seebeck coeffi­
cient, carrier concentration, electrical conductivity, thermoelectric
power, and thermal conductivity) have been calculated in thermoelec­
tric measurements. The results obtained for these compounds shows

* Corresponding author.
E-mail addresses: yasir.saeed@kaust.edu.sa, yasirsaeedphy@aust.edu.pk (Y. Saeed).

https://doi.org/10.1016/j.solidstatesciences.2024.107554
Received 27 February 2024; Received in revised form 21 April 2024; Accepted 29 April 2024
Available online 8 May 2024
1293-2558/© 2024 Elsevier Masson SAS. All rights reserved.
F.A. Khan et al. Solid State Sciences 153 (2024) 107554

direct bandgap nature, along with their high thermoelectric power Table 1
value. These properties enable them to be used in many electronic de­ ̊
Calculated lattice parameters a (in A ), Bulk modulus B (in GPa), Derivative of
vices [38].
Bulk modulus B′ and bandgap Eg (in eV) for Ag3XY2 (X = Cu, Cd, Zn and Y– –Se,
In this work we have discussed, as gold is an expensive material so,
Te).
we have replaced gold (Au) with other cost friendly transition metals
(like copper and zinc etc) in Ag3AuSe2 and Ag3AuTe2. So that it can be Materials a B B′ Eg(GGA) Eg(GGA + mBJ)
used in many optoelectronic junction devices like photodiodes and Ag3CuSe2 9.89 69.19 5.69 0.10 0.62
LED’s. Ag3CdSe2 10.28 56.43 5.21 metal metal
Ag3ZnSe2 10.04 61.14 4.90 metal metal
Investigating materials like Ag3CuSe2 and Ag3CuTe2 is important for
Ag3CuTe2 10.31 61.35 4.57 0.16 0.53
several reasons. These materials belong to the class of ternary chalco­ Ag3CdTe2 10.66 49.82 5.76 metal metal
genides, which have shown promise in various applications such as Ag3ZnTe2 10.44 53.89 6.01 metal metal
thermoelectric devices, photovoltaic and optoelectronics. Despite ad­
vances in computational methods, accurately predicting the properties
of complex materials like Ag3CuSe2 and Ag3CuTe2 remains challenging. than Ag3CuTe2. It is also shown from Table 1 that B′ value for Ag3CuSe2
Improvements in theoretical models and computational techniques are is higher than Ag3CuTe2 which is 5.69 and 4.57.
needed to provide reliable predictions and guide experimental efforts
effectively. 3.2. Electronic properties
In the next section we shall express the computational details, in
third section we shall discuss results and discussions and at the end To predict electronic properties the density of states and band
conclusion will be given. structure calculations are performed for Ag3CuSe2 and Ag3CuTe2. From
band structure calculations it is observed that valence band maxima
2. Computational detail (VBM) and conduction band minima (CBM) for both materials are lies at
the same symmetry point (Γ-point) of Brillouin zone. Therefore both
The WIEN2k code [39] is used to perform DFT calculations. materials have direct band gaps. Also it is seen that by changing X cation
FP-LAPW [40] method with modified Becke-Johnson (mBJ) exchange from Se to Te the bandgap decreases, because conduction band moves
potential [41] is used in order to get correct bandgap (Eg).The mBJ towards Fermi level (EF) by replacing Se with Te. The calculated
method has produced promising bandgap values and electronic band bandgap of all our concern materials is given in Fig. 10 and there band
structures for Ag3AuSe2 when compared to experimental value. We have structures are given in Fig. 2, Figs. 3 and 4. It has been observed that
used Perdew, Burke and Ernzerhof generalized gradient approximation only two materials i.e. Ag3CuSe2 and Ag3CuTe2 have bandgap of 0.62 eV
(PBE-GGA) [42] to measure mechanical, thermoelectric and structural and 0.53 eV, and we can see from band structure these materials have a
properties. In full potential method the unit cell of crystal is divided into direct bandgap which is so beneficial for the use of these materials in
two regions. The first one is known as muffin-tin region which contain optoelectronic junction devices.
nuclei and the core states. The second region contain valence electrons The contribution of different energy states in the band structure is
and is known as interstitial region. Inside the spherical region, the po­ further explained by the calculations of density of states (DOS). The total
tential is spherically symmetric form while in the interstitial region it and partial density of states for Ag3CuSe2 and Ag3CuTe2 are given in
has a constant value. In spherical region, the maximum value of angular Figs. 5 and 6, respectively. From Fig. 5 it is observed that in Ag3CuSe2
momentum (lmax) is set to be 10. In our calculation RMT values of 2.50 for and Ag3CuTe2, copper has the greatest contribution to the valence band
Ag, 2.33 for Au, 2.15 and 2.34 a.u for Se and Te are used. For the wave maxima at − 1.7 eV and − 1.8 eV respectively. However, at − 0.5 eV and
function in the interstitial area, a plane wave cut-off RMT × Kmax 7 is − 0.7 eV, all three atoms (Ag, Cu, Se/Te) in both materials have almost
used, where Kmax denotes the magnitude of the highest K vector. Elec­ the same contribution. In both materials, copper has the lowest contri­
tronic measurements are performed using k-mesh 10 × 10 x 10 and finer bution to the conduction band minima. Ag and Te/Se have almost the
k-mesh 40 × 40 x 40 for optical properties. To calculate thermoelectric same and greater contribution in the conduction band minima. We have
properties such as Seebeck coefficient (S), electrical conductivity (σ ), plotted partial dos to see which orbital of Cu, Ag, Se/Te has major
and thermal conductivity (κ), BoltzTraP code is used [43]. contribution to the valence band maxima and conduction band minima
as shown in Fig. 6. From the figure we can see that VBM’s of Ag3CuSe2
3. Results and discussion and Ag3CuTe2 are both primarily composed of the d-orbitals of Ag and
Cu, as well as the p-orbitals of Se and Te. The CBM’s, on the other hand,
3.1. Structural properties are primarily composed of the p-orbitals of Se and Te. The d-orbital of Cu
has the greatest contribution to the VBM of both materials, while the p-
Like silver-gold chalcogenides Ag3AuX2(X = Se, Te), Ag3XY2 (X = orbital of Te has the greatest contribution to the CBM of both materials.
Cu, Cd, Zn and Y– –Se, Te) also has cubic crystal structure with space
group of #I 432. Each Ag3XY2 unit cell volume is optimized to get 3.3. Optical properties
structural characteristics including the bulk modulus B(GPa) and lattice
constant a(Å). Birch Murnaghan’s equation of state is used in optimi­ Different types of materials are being explored for usage in photo­
zation process of unit cell volume versus energy. voltaic (PV) systems in order to alleviate the energy problem [45].Real
Structural parameters are calculated for studying compounds and imaginary part of dielectric function ε1(ω) and ε2(ω) for Ag3CuSe2
Ag3XY2 are listed in Table 1. First, we reduced the energy to the ground (black lines) and Ag3CuTe2 Distinct types of materials are being explored
state level using an optimization technique (See Fig. 1). We did opti­ for usage in thermoelectric (TE) and photovoltaic (PV) systems in order
mization for each new structure and optimized lattice constant’s for to alleviate the energy problem.(red lines) are shown in Fig. 7 (a) and
Ag3XY2 are given in Table 1. From Table 1 it is seen that lattice (b). The static dielectric constant is a measure of how easily an electric
parameter for Ag3AuSe2 and Ag3AuTe2 is 9.97 (Å) [44] and 10.56 (Å) field can polarize a material. The higher the dielectric constant, the
[37] and for the new materials Ag3CuSe2 and Ag3CuTe2 is 9.89 (Å) and easier it is to polarize the material. In this case, the static dielectric
10.31 (Å) which is almost same there is no significant change in the constants of Ag3CuSe2 and Ag3CuTe2 are significantly higher than those
lattice constant. Bulk modulus of Ag3CuSe2 is large as compared to of Ag3AuSe2 and Ag3AuTe2.
Ag3CuTe2, therefore Ag3CuSe2 is more harder and less compressible It is clear from Fig. 7 (a) that values of static dielectric constant ε1(0)
for Ag3CuSe2 and Ag3CuTe2 are 10.31 and 13.84 respectively while in

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F.A. Khan et al. Solid State Sciences 153 (2024) 107554

Fig. 1. Energy Vs volume curve for Se-based Ag3XSe2 and Te-based Ag3XTe2 (X = Cu, Cd, Zn).

Fig. 2. Band structure for (a) Ag3CuSe2 (b) Ag3CuTe2.

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F.A. Khan et al. Solid State Sciences 153 (2024) 107554

Fig. 3. Band structures of (a) Ag3CdSe2, (b) Ag3CdTe2.

Fig. 4. Band structures of (a) Ag3ZnSe2, (b) Ag3ZnTe2.

Ag3AuSe2 and Ag3AuTe2 its value is 9.2 and 11.3. This suggests that
Ag3CuSe2 and Ag3CuTe2 are more easily polarized than Ag3AuSe2 and
Ag3AuTe2. The first and highest peak value of ε1(ω) is 11.63 and 15.34 at
0.79 eV and 0.65 eV for Ag3CuSe2 and Ag3CuTe2. After maximum graph
lower continuously and drop after zero at the specific energy rang of 5.8
eV for Ag3CuSe2 and 3.8 eV for Ag3CuTe2. On the other hand, the first
peak value of ε2(ω) for Ag3CuSe2 is 4.82 at 1.78 eV and for Ag3CuTe2 the
first and highest peak value is 17.6 at 2.8 eV as represented in Fig. 7 (b).
The imaginary portion of the dielectric function that is frequency
dependent is seen in Fig. 7 (b). According to Fig. 7b, the critical points
for Ag3CuX2 (X = Se, Te) compounds are at 0.613 eV and 0.52 eV,
respectively. The direct bandgaps of Ag3CuSe2 and Ag3CuTe2 are 0.62

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F.A. Khan et al. Solid State Sciences 153 (2024) 107554

Fig. 5. TDOS of (a) Ag3CuSe2, (b) Ag3CuTe2.

Fig. 6. PDOS of (a) Ag3CuSe2, (b) Ag3CuTe2.

eV and 0.53 eV, respectively, and their critical points almost correlate to
those values. However, in Fig. 7c Ag3CuTe2 has greater values for the
absorption coefficient than Ag3AuSe2. Both materials’ have highest ab­
sorption coefficients 193.3 × 104 cm− 1 for Ag3CuSe2 and 175.3 × 104
cm− 1 for Ag3CuTe2 occur at 13.56 eVFig. 7d show the max. electrical
conductivity around 3eV.In Fig. 7 (e), the refractive index curves for
Ag3CuSe2 and Ag3CuTe2 are displayed. It’s interesting that it imitates
the pattern of the ε1(ω) and both compounds have almost identical
characteristics. The static refractive indices n(0) for Ag3CuSe2 and
Ag3CuTe2 are found to be 3.18 and 3.68, respectively, at the zero fre­
quency limit. Ag3CuSe2 has a larger bandgap but smaller refractive
index than Ag3CuTe2 because n(0) changes inversely with the bandgap.
Refractive index n(ω) reaches its maximum value of 3.54 and 4.04 at the
energy of 2.71 eV and 2.34 eV for Ag3CuSe2 and Ag3CuTe2 respectively.
After reaching its peak, the refractive index continues to drop and at a
certain energy, it drops below one. Extinction coefficient k(ω) has
maximum values of 1.85 and 2.50 for Ag3CuSe2 and Ag3CuTe2 at 4.7 eV
and 3.98 eV, respectively as illustrated in Fig. 7 (f).
3.4. Thermoelectric properties
Seebeck coefficient is the measure of magnitude of induced voltage
when there is a temperature difference across a material, as a conse­
quence of Seebeck effect. Fig. 8 (a) and (b) shows the Seebeck coefficient
(S) for Ag3CuX2 (X = Se and Te) with respect to chemical potential at
various temperatures. Evidently, Ag3CuSe2 has relatively high Seebeck

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F.A. Khan et al. Solid State Sciences 153 (2024) 107554

Fig. 7. Calculated optical properties of (a) Ag3CuSe2, (b) Ag3CuTe2.

Fig. 8. Calculated Seebeck Coefficient (S), Thermal conductivity (κ) and electrical conductivity (σ ) of Ag3CuSe2, Ag3CuTe2.

coefficient values. In comparison to n-type, the p-type has a slightly
larger Seebeck coefficient for both materials. Maximum value of Seebeck
coefficients in p-type are 1010 μV/K for Ag3CuSe2 and 940 μV/K for
Ag3CuTe2 at room temperature. Such a large value of Seebeck coefficient
is most useful for thermoelectric device application. A further rise in
temperature causes decrease in Seebeck coefficients of both compounds.
All the thermoelectric properties were calculated between temperature
range from 300 K to 900 K for more clear results as already suggested i.e
Bismuth telluride (Bi2Te3) has ZT of 0.6 at 400 K and lead telluride
(PbTe) has ZT of 0.8 at 773 K [46].In thermoelectric properties Seebeck
coefficient, thermal conductivity, electrical conductivity, power factor
and figure of merit collectively determine the efficiency, power gener­
ation capability, and practical viability of thermoelectric materials and
devices [47].

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F.A. Khan et al.
3.4.1. Thermal conductivity
Fig. 8 (c) and (d) shows thermal conductivity of Ag3CuX2 (X = Se and
Te). Value of thermal conductivity increases gradually with varying
chemical potential from Fermi level (μ = 0). Thermal conductivity (κ/τ)
of Ag3CuTe2 is higher than that of Ag3CuSe2. At room temperature, in p-
type κ/τ has the maximum value of 0.47 W/mK for Ag3CuSe2 and 0.68
W/mK for Ag3CuTe2, while in n-type 0.36 W/mK for Ag3CuSe2 and 1.31
W/mK for Ag3CuTe2 in μ-range of − 1 eV–1 eV.
3.4.2. Electrical conductivity
The electrical conductivity (σ/τ) for Ag3CuX2 (X = Se and Te) is
calculated and shown in Fig. 8 (e) and (f). In figure we can see that
Ag3CuTe2 has relatively high electrical conductivity. Effect of temper­
ature on electrical conductivity is so small. The maximum value of σ /τ in
p-type is 0.70 (Ωms)− 1 for Ag3CuSe2 and 0.96 (Ωms)− 1 for Ag3CuTe2,
while in n-type its value is 0.47 (Ωms)− 1 for Ag3CuSe2 and 1.80 (Ωms)− 1
for Ag3CuTe2 in the μ-range of − 1 eV–1 eV respectively. From our cal­
culations the result obtained shows that the electrical conductivity of n-
type of Ag3CuTe2 has better performance than that of Ag3CuSe2.
3.4.3. Power factor
Ability of a material to generate electrical power is determined by
power factor. Calculated power factor for Ag3CuX2 (X = Se and Te) as
shown in Fig. 9 (a) and (c). In figure we can see that peak of (S2 σ/τ) for
p-type is higher than that of n-type in both materials. Maximum value of
(S2 σ/τ) in p-type at room temperature is 2.36 W/mK2s for Ag3CuSe2 and
4.82 W/mK2s for Ag3CuTe2. By examining power factor, we can
conclude that both Ag3CuSe2 and Ag3CuTe2 are categorized as a p-type
materials. Also, Ag3CuTe2 has high value of (S2 σ /τ) as compared to
Ag3CuSe2 so, Ag3CuTe2 has better performance as a p-type material than
that of Ag3CuSe2.
3.4.4. Figure of merit
Basically, it is thermoelectric efficiency ZT = σ S2T/κ, where σ and κ
are thermal conductivity and electrical conductivity, S is Seebeck Co­
efficient and T is the temperature of a given material. Fig. 9 (b) and (d)
displays calculated figure of merit for Ag3CuX2 (X = Se and Te). From
figure it is clear that Ag3CuTe2 has high value of ZT than Ag3CuSe2. In
the p-type region, the highest value of ZT for Ag3CuSe2 is 0.80 and for
Ag3CuTe2 is 0.98. While in the n-type region, ZT is 0.79 and 0.94 for
Ag3CuSe2 and Ag3CuTe2.
Fig. 9. Calculated ZT and power factor (P.F) of Ag3CuSe2, Ag3CuTe2.
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Solid State Sciences 153 (2024) 107554
3.5. Elastic properties
In practical applications, the efficient elastic constants are a valuable
tool for describing materials. The elastic constants characterize the
material’s responsiveness to external forces and structural stability.
Fig. 10 shows the measured elastic constants for Ag3CuSe2, Ag3CuTe2.
These materials meet the stability requirements for cubic crystals,
namely C11 > 0, C44 > 0, C11 + 2C12 > 0, C11 − C12 > 0 and C12 < B < C11
[48].This proved that these materials are deformable and elastically
stable. Furthermore, using elastic constants, standard relationships are
used to compute the basic mechanical properties of the compounds
under investigation [49,50].
The shear modulus is the measure of strength of material. Plastic
deformation of the material in response to applied stress is calculated
when the arithmetic mean of the shear moduli (GR) and (GH) equals
(GH). Ag3CuSe2 has (GH) and Young modulus Y less than Ag3CuTe2,
which indicates less stiffer and less resistant to plastic deformation. B/G
ratio which is also called Pugh’s ratio measures the brittleness and
ductility of a material [51]. As Shown in Fig. 10 the ratio B/G for
Ag3CuTe2 is smaller than the critical value of 1.75, indicating that this
compound brittle in nature while the ratio B/G for Ag3CuSe2 is greater
than the critical value of 1.75, indicating that this compound ductile in
nature. The brittle/ductile behavior of materials is often shown by
negative or positive value of Cauchy’s pressure (C// = C12 - C44).The
brittle behavior of Ag3CuTe2 and is further confirmed by the negative
value of Cauchy’s pressure. The stability of a crystal against compress­
ibility is measured by Poisson’s ratio ν. The lower value Poisson’s ratio
shows the relative stability of these materials when shear stress is
applied. Fig. 10 shows the measured anisotropic factor values for
Ag3CuSe2 and Ag3CuTe2. The degree of material anisotropy is measured
by the variance of a from unity. Their properties vary in different crys­
tallographic directions because of anisotropic factor is greater than
unity, as shown in Fig. 10.
4. Conclusions
In summary, by the volume optimization, the lattice constant for all
materials were found. We have calculated the band structure of Ag3XY2
(X = Cu, Cd, Zn: Y––Se, Te) it has found that only two materials i.e.
Ag3CuSe2 and Ag3CuTe2 have a bandgap while all other materials have
zero bandgaps. TDOS of Ag3CuSe2 and Ag3CuTe2 are calculated and
F.A. Khan et al.
Fig. 10. Elastic properties of Ag3CuSe2, Ag3CuTe2.
found that Cu atom has major contribution in VBM of both materials
while contribution of Ag and Te in Ag3CuTe2 and Ag and Se in Ag3CuSe2
is almost same but greater than Cu in CBM. PDOS are calculated and
found that the d-orbital of Cu atom contributed greatly in VBM of both
materials while p-orbitals of Se and Te contributed in CBM. The optical
properties of Ag3CuSe2 and Ag3CuTe2 were calculated and found that
Ag3CuTe2 has high optical conductivity (6892 Ω− 1cm− 1) than Ag3CuSe2
whose optical conductivity is 4852 (Ωcm)− 1 and also has high absorp­
tion coefficient in the visible region as compared to Ag3CuSe2. So,
Ag3CuTe2 is a valuable candidate for the solar cell device application.
Finally thermoelectric properties of Ag3CuSe2 and Ag3CuTe2 were
calculated such as Seebeck coefficient (S), thermal conductivity (κ/τ),
electrical conductivity (σ /τ), power factor (S2σ /τ) and figure of merit
(ZT). It was found that p-type of both materials have slightly larger value
of Seebeck coefficient than n-type, also Ag3CuSe2 has high Seebeck co­
efficient (S = 1010 μV/K) than Ag3CuTe2 (S = 938 μV/K) in p-type re­
gion. Such a large value of Seebeck coefficient is most useful for
thermoelectric device application. The power factor (S2σ /τ) of Ag3CuTe2
is higher than that of Ag3CuSe2 in p-type region. The figure of merit (ZT)
of Ag3CuSe2 and Ag3CuTe2 were calculated and found that in the p-type
region, the highest value of ZT for Ag3CuSe2 is 0.80 and for Ag3CuTe2 is
0.98. While in the n-type region, ZT is 0.79 and 0.94 for Ag3CuSe2 and
Ag3CuTe2. So, Ag3CuTe2 has a better performance as a thermoelectric
material in both p-type and n-type region than Ag3CuSe2. Another
interesting thing that makes Ag3CuTe2 special is that such a high value
of ZT at room temperature has not been found in any other tellurium
based thermoelectric material.
Funding
This research was funded by the Deanship of Scientific Research,
King Saud University through the Vice Deanship of Scientific Research
Chairs; Research Chair of Prince Sultan Bin Abdulaziz International
Prize for Water.
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Solid State Sciences 153 (2024) 107554
CRediT authorship contribution statement
Fahad Ali Khan: Writing – original draft, Methodology, Investiga­
tion. M. Usman Saeed: Writing – original draft. Uzair Khan: Writing –
review & editing. Hosam O. Elansary: Formal analysis, Funding
acquisition, Writing – review & editing. Ahmed Z. Dewidar: Formal
analysis, Funding acquisition, Writing – review & editing. Aziz-Ur-
Rahim Bacha: Writing – review & editing. Y. Saeed: Writing – review &
editing, Supervision, Conceptualization, Formal analysis.
Declaration of competing interest
On behalf of The authors, we declare that we have no known
competing financial interests or personal relationships that could have
appeared to influence the work reported in this paper.
The authors declare that we did not have any financial interests/
personal relationships which may be considered as potential competing
interests.
Data availability
No data was used for the research described in the article.
Acknowledgements
The authors extend their appreciation to the Deanship of Scientific
Research, King Saud University for funding through the Vice Deanship
of Scientific Research Chairs; Research Chair of Prince Sultan Bin
Abdulaziz International Prize for Water. The author Y. Saeed would like
to thank Higher Education Commission (HEC) of Pakistan for providing
grant under NRPU-15844.
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