Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Berri, Saadi; Bouarissa, N.

doi:10.1002/est2.400

Cited by 27 publications

(3 citation statements)

References 63 publications

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“…The Thomas Charpin approach is employed to obtain the values of the elastic constant Cij [45]. The cubic structure must satisfy the Born and Huang criterion, which is as follows, in order to be mechanically stable; [46].…”

Section: Elastic Propertiesmentioning

confidence: 99%

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

Shah,

song,

Huang

et al. 2024

Preprint

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Despite Pb-based perovskites, sodium-based halide double perovskites (HDPs) provide a bright future for the production of safe solar and thermal energy conversion of devices. These compounds are highly durable, and their elements are non-toxic. So, the present study investigates the thermoelectric, electronic, optoelectronic, elastic, and structural properties of K2NaTIX6 (X = I, Br, and Cl) double perovskite compounds derived from halides using Density Functional Theory (DFT). Investigated compounds are grouped as cubic, and as the halogens are substituted from chlorine to iodine their structural parameter increases. The structural stability is verified through the calculation of the, enthalpy of formation, Pugh's ratio and tolerance factor. The ductile nature is confirmed by Pugh’s ratio of compounds. The halide compounds under investigation all have a direct band gap (3.52, 2.14, and 0.72 eV), granted that the valence and conduction band maxima and minima have the same nature, which results to higher effective mass values. The present investigation focuses on analyzing the refractive index, absorption of light energy, optical loss, and polarization across the entire energy range from 0 to 8 eV. The spectral characteristics suggest that the studied HDPs have the ability to be employed in optoelectronic and photovoltaic devices because of the visible and ultraviolet spectra absorption occurring in this region. The high figures of merit (0.74–0.75) resulting from the calculated power factor and thermal conductivity indicate that these compositions have the capacity to function as thermoelectric devices. These investigations offer a profound comprehension of these materials for their further employment.

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Section: Elastic Propertiesmentioning

confidence: 99%

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

Shah,

song,

Huang

et al. 2024

Preprint

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“…In the oxide family, La 2‐x Sr x CuO 4 may be a prominent candidate for thermoelectric cooling applications below room temperature 7 . Here, it is important to mention that the thermoelectric properties of a material depend on a dimensionless parameter termed ‘figure of merit ( ZT )’ 8,9 . The figure of merit is a function of three mutually coupled physical quantities, that is, electrical conductivity ( σ ), thermo‐power ( S ) and thermal conductivity ( λ ) as:

ZT = S^{2} σT / λ

.…”

Section: Introductionmentioning

confidence: 99%

“…7 Here, it is important to mention that the thermoelectric properties of a material depend on a dimensionless parameter termed 'figure of merit (ZT)'. 8,9 The figure of merit is a function of three mutually coupled physical quantities, that is, electrical conductivity (σ), thermo-power (S) and thermal conductivity (λ) as: ZT ¼ S 2 σT=λ. However, the total thermal conductivity may be separated into the electronic (λ el ) and lattice contributions of thermal conductivity (λ ph ) by: λ T ð Þ ¼λ ph þ λ el .…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric properties of La_1.96Sr_0.04CuO₄ for energy harvesting and storage applications

Saif,

Tripathi

2023

Energy Storage

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The polycrystalline pellet of La2‐xSrxCuO4 with x = 0.04, has been sintered using the solid‐state reaction process. X‐ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) have been carried out for microstructural characterizations. The transport properties (electrical and thermal) of La2‐xSrxCuO4 for x = 0.04 have been investigated in the temperature range between 15 and 300 K with the aid of a closed‐cycle refrigerator (CCR). The DC four‐probe resistivity measurement confirms a decrease in resistivity with increasing temperature below 200 K. However, above 200 K, an increase in resistivity with temperature (metallic behaviour) has been noticed due to charge carrier localization. The Hall measurement conveys hole‐type conduction and phonon‐dominated mobility with carrier concentration ~1018/cm3, which lie somewhere between non‐degenerate and degenerate limit. The Seebeck coefficient also confirms hole type conduction and its temperature dependence can be explained in the light of the model applicable for mixed‐valence heavy fermions systems. The steady‐state method for thermal conductivity measurement has been employed. The plot of thermal conductivity (λ) as a function of temperature (T) shows a hump‐like structure at around 65 K, which may be attributed to an increase in the quasi‐particle mean free path. Further, the electronic and lattice (phononic) contributions to thermal conductivity have been separated using electrical conductivity data with the help of the Wiedemann‐Franz law. Our analysis confirms the phononic dominance in the thermal conductivity of the investigated sample. The figure of merit (ZT) estimated from the experimental data has a maximum value of 0.086 at 290 K and hence shows its inherent energy harvesting properties that can further be stored in a battery or capacitor.

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First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

Ali,

Musa Saad H.-E.,

Tighezza

et al. 2023

J Inorg Organomet Polym

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Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Cited by 27 publications

References 63 publications

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

Thermoelectric properties of La_1.96Sr_0.04CuO₄ for energy harvesting and storage applications

First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

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Density functional theory calculations of electronic structure and thermoelectric properties of K‐based double perovskite materials

Cited by 27 publications

References 63 publications

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

DFT Investigations on the Thermoelectric, Electronic, Optoelectronic, Elastic, and Structural Properties of K 2 NaTIX 6 (X=I, Br, and Cl) Double Perovskite

Thermoelectric properties of La1.96Sr0.04CuO4 for energy harvesting and storage applications

First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations

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Thermoelectric properties of La_1.96Sr_0.04CuO₄ for energy harvesting and storage applications