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All issues Volume 98 (2023) Eur. Phys. J. Appl. Phys., 98 (2023) 9 Full HTML
Issue
Eur. Phys. J. Appl. Phys.
Volume 98, 2023
Article Number 9
Number of page(s) 12
Section Physics of Organic Materials and Devices
DOI https://doi.org/10.1051/epjap/2022220234
Published online 25 January 2023

© EDP Sciences, 2023

1 Introduction

In the last few decades, ABO3 ceramics are the most studied subject for material scientists because of their potential applications. There is another group of materials, whose general formula is AA′B2O6 or A2BB′O6 where (A may be rare earth and alkaline earth, and B may be transition metals) called double perovskite materials [1–4]. These materials are more in demand because of their high retention coefficient, superconductivity, magnificent bipolar charge mobility, ferromagnetism, ionic conductivity, long carrier diffusion length, low exciton binding energy, electrochromism, low trap state density, and tuneable energy bandgap. Again, these materials are better than single perovskite because double perovskite materials have more space to accommodate new atoms, better electronic structure, upgraded chemical cohesion under a catalytic state, enhanced physical properties, and a wide range of applications. The combination of rare-earth and transition metals in double perovskites is get up to be noteworthy material because of their structural endurance with controllable substantial and compositional properties [5]. The higher content of oxygen vacancies in double perovskite oxides leads to higher oxygen ion conductivity which is beneficial for electrochemical performances [6–8]. The nature of dopants and the method of synthesis of the double perovskite materials are the deciding factors of the measured physical properties. Now, people focus on lead-free double perovskite materials for solar cell applications because of pollution-free, versatility, renewability, raw material availability, large energy, low maintenance, environmentally friendly, and so on. The properties like dielectric, polarization and transport in the materials may produce ferroelectric, single-phase, and semiconducting behavior and can be used in multilayer capacitors, memory as well as microelectronic devices [9,10].

Zaraq et al. synthesized ordered double perovskites SrCaCOTeO6, SrCaNiTeO6 and explored their microstructural characteristics and high temperature-induced phase transitions [11]. Paiva et al. investigated the structural and microwave characteristics of Sr3WO6, which could be employed in Bluetooth and mobile devices for microwave telecommunication via wireless antennae [12]. Lan et al. revealed that XRD, XPS, and UV visible spectroscopy were used to analyze a double perovskite: LaNiMnO6, which opens up the option of using it in solar cells [13]. Perovskite and its variants (double perovskites, quadrupole perovskites, etc.) have applications in many fields of science and technology, such as energy storage devices and thermistors [14–16].

A double perovskite material is highly flexible in terms of crystal structure and composition, adhering to the octahedra network rule. As a result, there is a substantial amount of research on double perovskite materials available in the literature [17–22]. However, no thorough research on the various physical properties of BaCaZrMnO6 has been described in the literature so far. The aforementioned material has been attempted to be synthesized using a solid-state reaction technique, and the microstructural, dielectric, electrical, and Raman studies are covered in great detail in the results and discussion part.

2 Experimental details

2.1 Material required

A solid-state reaction method was used to prepare the double perovskite BaCaZrMnO6. The raw materials are mainly found in metal oxides and carbonate forms. In this present study, the raw materials are BaCO3, CaCO3, ZrO2 and MnO2. These components are procured with high purity >99% from the chemical business M/S Loba chemical Co. Pvt. Ltd. The following oxides and carbonates are weighed stoichiometrically with the use of a digital balance with an extraordinarily high precision of 0.0001 called the New Classic MF Model: ML204/A01. The required amount of the metal oxides and carbonates to form the final product must be satisfied by the chemical equation; BaCO3 + CaCO3 + ZrO2 + MnO2 à BaCaZrMnO6 + 2CO2↑. For 15g of BaCaZrMnO6 ceramics, BaCO3 (7.0552 g), CaCO3 (3.5782 g), ZrO2 (4.4052 g) and MnO2 (3.1081 g) are required in form of metal oxides and carbonates as starting materials.

2.2 Synthesis and sintering

All the metal nanopowders are mixed in the dry medium by using a mortar and pestle for 2 h. The grinded nanopowders are blended in the wet medium using methanol for two hours to achieve greater homogeneity and uniform dispersion. Then, the grinded nanopowders are kept in a high-temperature resistant crucible for calcination at 1100 °C for a period of 10–12 h. When the sample powders are calcined, they are compacted and change colour. XRD measurements are then a key instrument in the creation of a stable crystal structure. Following verification of the crystal structure, cylindrical pellets with a diameter of 10–12 mm and a thickness of 1–2 mm are formed using nanopowders under a uniaxial pressure of 3–4 MPa. The pellets are next sintered at 1150 °C to create high densification and remove any remaining impurities, such as carbon or oxygen traces. Both sides of the cylindrical pellets are coated with high-conducting silver for better electrical measurement purposes.

2.3 Characterization

X-Ray diffraction data (MODEL: RIGAKU Japan ULTIMA IV; fitted with a source of CuK radiation (λ = 1.5405 Å) was used to calibrate the necessary information to read the structural parameters of the sample. SEM-EDAX [MODEL: S-3400; SL. No. 340749-10] was used to analyze the sample's surface morphology, purity, and composition. The presence of all active Raman modes in the prepared sample was recorded using micro-Raman spectroscopy [Lab Ram HR800, Jobin Yvon; λ = 488 nm]. An Impedance Analyser [Model: N4L PSM, 1735] was used to record electrical data with the function of both frequency 1 kHz to 1 MHz and temperature of 25–500 °C.

3 Results and discussion

3.1 Sample formation and XRD analysis

The general formula for a double perovskite ceramic is represented as AA′BB′O6. The tolerance factor of the double perovskite BaCaZrMnO6 can be calculated using:

Here, RA, RA', RB, RB', RO are known as the ionic radius of barium, calcium, zinc, manganese and oxygen respectively. To have a stable crystal structure, the tolerance factor must be between 0.75 and 1.0. The ionic radii of the Ba2+, Ca2+, Zr4+ and Mn+4 are 0.135 nm, 0.1 nm, 0.059 nm, and 0.039 nm respectively [23,24]. For calculation; rA = (0.135 + 0.1)/2 = 0.1175 nm, rB = (0.059 + 0.039)/2 = 0.049 nm and r0 = 0.14 nm. The value of the tolerance factor of the sample is about 0.96, which supports the formation of the monoclinic crystal symmetry. Sure Independence Screening and Sparsifying Operator (SISSO), presented by Bartel et al. [25], is a new way of calculating the tolerance factor. The value of the tolerance factor can be calculated using the formula:

where all the symbols have their usual meaning except for one new variable nA, which is the oxidation state of the A-cation. In this present case, nA is the mixed oxidation state of the Ba and Ca atoms. The value of the tolerance factor is about 2.68 (<4.18 →doubleperovskite), which validates the formation of stable double perovskite ceramic. Li et al. proposed a new method of calculation for the tolerance factor called octahedral factor (μ), which can be calculated using a relation; μ = , where all symbols have their usual meaning. The value of the octahedral factor in this present study is about 0.35, which confirms the formation of stable double perovskite [26]. As a result, it is possible to conclude that the tolerance factors calculated using a different method confirm the development of stable monoclinic crystals.

3.2 XRD analysis

The XRD is an important technique to understand the unknown structure, space group, average crystallite size, unit cell volume, density and lattice strain, etc. The XRD pattern of the BaCaZrMnO6 is shown in Figure 1a. The presence of sharp and intense peaks in the XRD pattern suggests the formation of single-phase material. The X'Pert High-Score Plus software was used to evaluate the structural properties of the prepared sample. The XRD results of the sample recommend the formation of the monoclinic crystal having space group P21/n (JCPDS file No. 01-089-7842). The refined cell parameters are; a = 5.9028 Å,  b = 5.9029 Å, c = 8.3510 Å, α = 90∘, β = 90.0390∘, andγ = 90∘. The volume and density of the unit cell of the sample are 290.98Å3 and 5.91 g/cm3 respectively. The produced sample's XRD peaks are almost all matched with the JCPDS file, however, two small, intense peaks (depicted by stars) are not matched with the JCPDF file; this may be because of background effects or slight data fluctuations that occurred while XRD data was being recorded. A micro lattice strain is formed as a result of the intense contact of the constituent parts during sample development. It can be calculated using the Williamson–Hall method as; β cos θ = 4 ɛ sin θ + kλ/D, where k = 0.89, λ = 0.154 nm, θ = Bragg's diffraction angle, β = full-width half maxima, ɛ = lattice strain and D = average crystallite size [27,28]. All the XRD peaks are fitted with a Gaussian curve to evaluate β and θ. A graph is plotted taking 4 sin θ along the x-axis and β cos θ is taken along the y-axis as shown in Figure 1b. The linear fit to the experimental data will give slope (lattice strain) and intercept (average crystallite size). In this present case, the value of average crystallite size is about 90.2 nm while a micro-lattice strain is about 0.00158 in the studied sample [29].

thumbnail Fig. 1

(a) XRD pattern and (b) Williamson-Hall plot of the BaCaZrMnO6.

3.3 SEM and EDAX analysis

Figure 2a shows the SEM micrograph of the BaCaZrMnO6 ceramic at room temperature. The grains are evenly dispersed across the sample surface, confirming the creation of very dense material. The grains may be seen clearly due to well-defined grain boundaries, which may play a crucial role in controlling the conduction process. Figure 2b represents the EDX spectrum of the BaCaZrMnO6 ceramic at room temperature. An EDX spectrum was used to analyze the purity and composition of the prepared sample. The findings reveal that the sample has both atomic and weight percentages of all constituent elements (Ba, Ca, Zr, Mn and O). The signal of one extra element Mg comes on the surface of the sample, which may be due to source or instrument calibration and has no impact on the measured physical properties of the sample. Figure 2c shows the grain size distribution of the BaCaZrMnO6 ceramic. The ImageJ software was used to compute the average grain size; which is about 2.17 µm [30].

thumbnail Fig. 2

(a, b, c) Shows the SEM micrograph; EDX spectrum, and Gaussian distribution of grains at room temperature of the BaCaZrMnO6.
thumbnail Fig. 3

Shows the Raman spectrum of the monoclinic BaCaZrMnO6 at room temperature.

3.4 Raman spectroscopy

Raman spectroscopy is a powerful instrument that uses scattered light to determine the vibrational energy modes of the substance under investigation. It provides comprehensive information on molecule composition and structure. Figure 3 shows the Raman spectrum of the BaCaZrMnO6 ceramic. In this present study, the active Raman modes are observed at 37, 73, 95, 177, 309, 426, 617, 708, and 982 cm−1 respectively.

The assignment of the strongest Raman peak in the double perovskite is observed at 617 cm−1 corresponds to Ag while the peak at 95 cm−1 corresponds to T2g Raman active mode [31]. The strongest peak at 617 cm−1 is the frequency range of anti–stretching and bending vibrations of (Mn/Zr) octahedra structure [32–34]. Again, the presence of a weak Raman line corresponding to modes at respective frequency bands supports the monoclinic crystal symmetry (#P21/n). As a result, the presence of all Raman lines corresponding to modes shows the presence of all constituent element atomic vibrations and supports the monoclinic crystal symmetry in the generated stable double perovskite.

3.5 UV visible spectroscopy

Figure 4a shows the absorbance spectrum (inset) and Figure 4b shows the energy versus (hνα)2 of the BaCaZrMnO6 ceramic. The semiconducting properties of the material can be studied from the ultraviolet-visible spectrum. Tauc's equation; (αhν) n = A (hν − Eg), where α is known to be the absorption coefficient, and n signifies the transition of an electron being used to compute the bandgap energy of the substance under study [35]. For direct semiconductor bandgap energy, n = 2, while bandgap energy for indirect semiconductor n = 1/2 used in Tauc's equation. The energy bandgap in the synthesized sample is calculated to be 1.68 eV. This bandgap range is ideal for testing in photovoltaic and optoelectronic applications.

thumbnail Fig. 4

(a) Shows the absorbance spectrum and (b) shows energy versus (hνα)2 of the BaCaZrMnO6.

3.6 Dielectric study

Figures 5a and 5b represent the variation of the dielectric constant and tan δ as a function of the frequency. At low frequencies, the dielectric constant is known to change dramatically, which is known as the Maxwell–Wanger type of dielectric dispersion. Dielectric samples, according to this hypothesis, are typically constituted of poorly conducting grain borders (which operate as barriers) between the conducting grains (bulk). The presence of an applied alternating current electric field causes the accumulation of space charge polarization, which is quickly dissipated from grain but accumulates near grain borders (grain boundary effect is more pronounced as compared to grain at low frequency). In dielectric ceramics, this results in a highly scattered character at low frequencies. As a result, the observed dispersion in the dielectric may be connected to the polarization that occurred after the ac electric field was applied. The primary cause of the observed dielectric characteristics is the emergence of electronic, ionic, orientational, and space charge polarization. But, in the high-frequency region, the value of the dielectric constant decreases due to the reduction of space charge polarization [36]. A similar argument may be given for the fluctuation of the tan δ with frequency. Tan δ diminishes with increasing frequency for all temperatures, which may be connected to space charge polarisation.

Figures 6a and 6b represent the variation of the dielectric constant and tan δ as a function of temperature at some selected frequencies. At low temperatures, it is difficult to align all of the electric dipoles in the prepared sample. But, at high temperatures, the electric dipoles in the sample become dominant and result in a high degree of polarization. Again, an increase in temperature causes more oxygen vacancies, which leads to an increase in the value of space charge polarization [32]. This could explain why the dielectric constant increases at high temperatures. A small anomaly in the dielectric constant curve is detected at about 440 °C, which may be related to the emergence of a new phase (Ferro-paraelectric). Similarly, one anomaly in tan versus temperature near 350 °C is identified in the analyzed sample. The ferroelectric relaxor behavior is supported by the analysis of dielectric as a function of temperature.

thumbnail Fig. 5

(a, b) Shows the variation of dielectric constant and tan δ with frequency at some selected temperature of the BaCaZrMnO6.
thumbnail Fig. 6

(a, b) Shows the variation of dielectric constant and tan δ versus temperature at some selected frequencies of the BaCaZrMnO6.

3.7 Impedance study

Figures 7a and 7b show the variation of the real part of impedance (Z′) and imaginary part (Z′′) as a function of frequency at some selected temperatures. It is observed that Z′ decreases with the increase in temperature, which confirms the NTCR character of the sample [37]. The presence of some peaks is revealed by examining the Z′′ as a function of frequency. The relaxation frequency is the frequency that corresponds to the peaks. As a result, the sample has relaxation properties that can be exploited in electronic sensing devices.

Figures 8a and 8b represent the fitted Nyquist plots and Cole–Cole plots. The ZSIMPWIN software version 2.0 was used to fit the Nyquist data. The formation of decreasing radius of semicircular arcs with the rise of temperature confirms the semiconducting character of the sample. Similarly, the occurrence of perfect semicircular arcs across a large temperature range confirms the findings of Nyquist plots and stimulates the findings of the thermally induced relaxation process [38].

The electrical parameters like bulk capacitance (Cb), constant phase factor (Q), bulk resistance (Rb), boundary resistance-capacitance (Cgb), grain boundary resistance (Rgb), and frequency power (n) are evaluated using equivalent circuit {(CQR) × (CR)}as shown in Table 1. These parameters are calculated using ZSIMPWIN software version 2.0 simulated with Nyquist's data. It is observed that bulk resistance decreases from 4.574 × 104 Ω at 25 °C to 1.001 × 104 Ω at 500 °C and also grain resistance decreases from 1.803 × 107 at 25 °C to 1.794 × 103 Ω at 500 °C; which supports the semiconductor character of the prepared sample [39]. At low temperatures, larger semicircular arcs may correspond to the grain effect while smaller arcs correspond to the influence of grain boundaries. This outcome is likewise highly associated with microstructural analysis. The radius of the semicircular arcs reduces as the temperature rises, supporting a thermally induced relaxation mechanism that is important in explaining the conduction process in the sample.

Figures 9a and 9b show the curve between Z′′ and M′′ versus frequency at 100 °C and 350 °C respectively. These plots give the idea of a non-Debye relaxation property of the sample [40]. The two peaks of the Z′′ and M′′ converge at some particular frequency. It is noticed that with an increase in temperature, the peaks are becoming broad and large scale, which advocates the evidence of the non-Debye type of relaxation process [41,42].

thumbnail Fig. 7

(a, b) Shows the variation of the Z′ and Z′′ as a function of frequency for some selected temperatures of the BaCaZrMnO6.
thumbnail Fig. 8

(a, b) Shows the fitted Nyquist plots and Cole–Cole plots at some selected temperatures of the BaCaZrMnO6.
Table 1

List of the calibrated fitting parameters from Nyquist's data simulated with ZSIMPWIN software version 2.0.

thumbnail Fig. 9

(a, b) Shows Z′′ and M′′ versus frequency at 100 °C and 350 °C of the BaCaZrMnO6.

3.8 Modulus study

Figure 10a represents the disparity of the M′ with frequency in a vast range of temperatures from 25 °C to 500 °C. It is observed that all the values of M′ are nearly equal to zero at low frequency and unhurriedly expand with both the frequency and temperature. The graph of the M′′ versus frequency is presented in Figure 10b. It is noticed that the peaks of the M′′ are shifting with both frequency and temperature. The asymmetric peak shifts substantiate the non-Debye type of the relaxation process in the sample [43].

thumbnail Fig. 10

(a) M′ versus frequency and (b) M′′ versus frequency at some selected temperature of the BaCaZrMnO6.

3.9 AC conductivity study

Figure 11a shows the variation of σac conductivity versus frequency and (b) σac versus 1000/T of the BaCaZrMnO6. The ac conductivity of the sample can be derived from the relation; σac = ωɛrɛ0 tan δ = 2πfɛrɛ0 tan δ, where ω = 2πf = angular frequency, f = linear frequency of ac field, ɛr = dielectric permittivity, ɛ0 = permittivity in a vacuum and tan δ represents dielectric loss respectively [44]. The ac conductivity dispersion curve decreases as temperature rises. The value of ac conductivity is distributed at low frequencies and blended into one at high frequencies. This result promotes the sample's thermally activated conduction mechanism.

Figure 11b depicts the variation of the σac versus 1000/T at various frequencies. The activation energy is given by the slope of the linear fit to each plot. The computed values of activation energies are 260.7 meV, 247.6 meV, 239.6 meV, 217.3 meV, 211.4 meV, and 167.5 meV at 1 kHz, 10 kHz, 100 kHz, 300 kHz, 500 kHz, and 1 MHz respectively. The activation energy drops from 260.7 meV at 1 kHz to 167.5 meV at 1 MHz, indicating that the relaxation mechanism is thermally activated [44].

thumbnail Fig. 11

(a) AC conductivity vs frequency (b) AC conductivity vs temperature of the BaCaZrMnO6.

3.10 Temperature-dependent resistance

This section discusses the effect of temperature on the resistance of the synthesized BaCaZrMnO6. Figure 12a depicts the variation of resistance with temperature from 25 °C to 500 °C, indicating an exponentially decreasing resistance with increasing temperature and confirming the NTCR behavior [45–47]. As a result, BaCaZrMnO6 may be a viable non-toxic thermistor used for a variety of industrial purposes. Thermistors are normally sensors that detect temperature changes. A PTC (positive temperature coefficient) thermistor has a resistance that increases as temperature rises, whereas an NTC (negative temperature coefficient) thermistor has a resistance that decreases as temperature rises.

A mathematical relation of resistance with temperature for an NTC thermistor can be written as; RT α exp (1/T), where RT = resistance at temperature (T). Taking the logarithm on both sides of the above relation, log (RT) = C + (1/T), where C = constant [48–50]. The thermistor's performance necessitates a linear relationship between logarithmic resistance and the inverse of absolute temperature, as seen in Figure 12b. As a result, the developed sample is an excellent candidate for thermistor application.

thumbnail Fig. 12

(a) Resistance versus temperature and (b) and versus temperature of the BaCaZrMnO6.

3.11 Polarization–electric field study

The P–E loop tracer was used to examine the ferroelectric nature of the prepared polycrystalline BaCaZrMnO6 sample.Figure 13 shows the well-known hysteresis loop (P–E loop) plotted for polarization (µC/cm2) along the y-axis versus the electric field (kV/cm) along the x-axis. The ferroelectric loop offers essential information such as coercive field (Ec), spontaneous polarisation (Ps), remanence polarisation (Pr), and saturation magnitude, which are examined suitably in specific ambient conditions such as temperature, electric field, and so on [51,52]. An external periodic electric field is thought to apply consistent stress on the mounted sample and is regarded as a critical component in the creation of the P–E loop [53]. The predicted x-axis coercive field was 4.62 kV/cm, while the calculated y-axis remanence polarisation was 0.013 µC/cm2.

thumbnail Fig. 13

Hysteresis loop of the BaCaZrMnO6 sample.

4 Conclusions

BaCaZrMnO6, a double perovskite was prepared by solid-state reaction method. The structural analysis suggests a monoclinic crystal symmetry (#P21/n) with average crystallite size and micro-lattice strain are about 90.2 nm and 0.00158 respectively. The analysis of the SEM micrograph suggests that grains are grown well in size and distributed uniformly throughout the surface of the sample. Each grain has a distinct grain boundary, which influences the conduction mechanism. The EDX analysis confirms the presence of all constituent elements (Bi, Ca, Zr, Mn and O) in both atomic and weight percentages. The Raman spectroscopy examination complements the EDX results by indicating the presence of all constituent atomic vibrations in the sample. According to the UV visible spectrum analysis, the bandgap energy is 1.68 eV, which is appropriate for several optoelectronic devices. The enhanced dielectric characteristics in the sample are due to the ratio of average grain size to average crystallite size. The decrease in impedance real part with increasing temperature validates the fact of NTCR behavior, which is strongly supported by resistance analysis with temperature. The analysis of the modulus research supports the relaxation behavior and indicates the presence of the non-Debye type of relaxation in the sample. The transport property study supports the idea that the material possesses a thermally activated conduction process. The resistance versus temperature analysis supports the NTC thermistor nature, but the P–E loop analysis reveals the presence of ferroelectric character, making it a strong option for temperature sensors and ferroelectric-related devices.

Each author affirms that there are no conflicts of interest.

The authors would like to express their gratitude to our host Institute for providing XRD characterization.

Author contribution statement

S. K. Parida: writing − original draft, validation, software, writing − reviewing & editing, visualization, supervision and Shashwati Meher: data curation, conceptualization, methodology.

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Cite this article as: Santosh K. Parida, Shashwati Meher, A double perovskite BaCaZrMnO6: synthesis, microstructural dielectric, transport and optical properties, Eur. Phys. J. Appl. Phys. 98, 9 (2023)

All Tables

Table 1

List of the calibrated fitting parameters from Nyquist's data simulated with ZSIMPWIN software version 2.0.

In the text

All Figures

thumbnail Fig. 1

(a) XRD pattern and (b) Williamson-Hall plot of the BaCaZrMnO6.
In the text
thumbnail Fig. 2

(a, b, c) Shows the SEM micrograph; EDX spectrum, and Gaussian distribution of grains at room temperature of the BaCaZrMnO6.
In the text
thumbnail Fig. 3

Shows the Raman spectrum of the monoclinic BaCaZrMnO6 at room temperature.
In the text
thumbnail Fig. 4

(a) Shows the absorbance spectrum and (b) shows energy versus (hνα)2 of the BaCaZrMnO6.
In the text
thumbnail Fig. 5

(a, b) Shows the variation of dielectric constant and tan δ with frequency at some selected temperature of the BaCaZrMnO6.
In the text
thumbnail Fig. 6

(a, b) Shows the variation of dielectric constant and tan δ versus temperature at some selected frequencies of the BaCaZrMnO6.
In the text
thumbnail Fig. 7

(a, b) Shows the variation of the Z′ and Z′′ as a function of frequency for some selected temperatures of the BaCaZrMnO6.
In the text
thumbnail Fig. 8

(a, b) Shows the fitted Nyquist plots and Cole–Cole plots at some selected temperatures of the BaCaZrMnO6.
In the text
thumbnail Fig. 9

(a, b) Shows Z′′ and M′′ versus frequency at 100 °C and 350 °C of the BaCaZrMnO6.
In the text
thumbnail Fig. 10

(a) M′ versus frequency and (b) M′′ versus frequency at some selected temperature of the BaCaZrMnO6.
In the text
thumbnail Fig. 11

(a) AC conductivity vs frequency (b) AC conductivity vs temperature of the BaCaZrMnO6.
In the text
thumbnail Fig. 12

(a) Resistance versus temperature and (b) and versus temperature of the BaCaZrMnO6.
In the text
thumbnail Fig. 13

Hysteresis loop of the BaCaZrMnO6 sample.
In the text

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