Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications

Aldaghfag, Shatha A.; Aziz, Asima; Younas, Aasma; Yaseen, Muhammad; Murtaza, Adil; Hegazy, H.H.

doi:10.1016/j.jssc.2022.123179

Cited by 35 publications

(12 citation statements)

References 49 publications

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“…The dimensionless ZT [ 32,33 ] measures the effectiveness of TE compounds, and can be calculated by the given expression.

Z T = S^{2} σ T / k

Best material is that which has ZT near to unity. [ 34 ] Sr 2 CaWO 6 has a ZT value of 0.7775 at room temperature, and has a maximum value of ZT is 0.7922 at 650 K while ZT for Sr 2 MgWO 6 is 0.7471 at 300 K and gain highest ZT value of 0.7839 (see Figure 9 ) at 800 K. The Sr 2 CaWO 6 double perovskite has a superior value of S and ZT , which indicate that Sr 2 CaWO 6 is more promising material for TE applications at high temperatures.…”

Section: Resultsmentioning

confidence: 99%

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Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Aziz

Arshad

Aldaghfag

et al. 2022

Physica Status Solidi (b)

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Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

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“…The dimensionless ZT [ 32,33 ] measures the effectiveness of TE compounds, and can be calculated by the given expression.

Z T = S^{2} σ T / k

Section: Resultsmentioning

confidence: 99%

“…The dimensionless ZT [32,33] measures the effectiveness of TE compounds, and can be calculated by the given expression.…”

Section: Te Featuresmentioning

confidence: 99%

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Aziz

Arshad

Aldaghfag

et al. 2022

Physica Status Solidi (b)

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“…For Cs 2 GaAgCl 6 and K 2 GaAgCl 6 , peak of R ( ω ) emerges at 4.4 and 4.5 eV, respectively (see Figure 7a). Following relation can be used to compute R ( ω ) [ 60,61 ]

R false(ω false) = \frac{{[n false(ω false) - 1]}^{2} + k^{2} false(ω false)}{{[n false(ω false) + 1]}^{2} + k^{2} false(ω false)}

Optical conductivity σ ( ω ) illustrates how conduction originates from motion of electrons in reaction to incoming light. [ 62 ] The value of σ ( ω ) starts at the bandgap edge for both compounds (see Figure 6c).…”

Section: Resultsmentioning

confidence: 99%

“…For Cs 2 GaAgCl 6 and K 2 GaAgCl 6 , peak of R(ω) emerges at 4.4 and 4.5 eV, respectively (see Figure 7a). Following relation can be used to compute R(ω) [60,61]…”

Section: Optical Characteristicsmentioning

confidence: 99%

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Nasarullah

Younas

Elqahtani

et al. 2022

Physica Status Solidi (b)

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The electronic, elastic, structural, and optical properties of X2GaAgCl6 (X = K, Cs) are investigated by using the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory (DFT). Generalized‐gradient approximation (GGA) is used along modified Becke–Johnson (mBJ) exchange potential. K2GaAgCl6 and Cs2GaAgCl6 reveal the direct bandgap (E g) of 2.57 and 2.63 eV, respectively, at Γ symmetry points. The negative values of formation enthalpy (−1.694 for K2GaAgCl6 and −1.798 for Cs2GaAgCl6) and value of tolerance factor (τ) close to unity (0.82 for K2GaAgCl6 and 0.89 for Cs2GaAgCl6) confirm the stable nature of X2GaAgCl6 (X = Cs, K) compounds in cubic phase. Optical properties such as absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R(ω), extinction coefficient k(ω), refractive index n(ω), and dielectric constants (ε 1 and ε 2) are calculated. The ε 2(ω) spectrum of Cs2GaAgCl6 and K2GaAgCl6 shows highest absorption peaks at 4.8 and 4.9 eV, respectively. The highest absorption is observed from Cs2GaAgCl6 at 7.44 eV and from K2GaAgCl6 at 7.46 eV energies. It is also noted that A2GaAgCl6 (A = K, Cs) compounds are elastically stable, anisotropic, and ductile. Investigation of elastic, structural, and optical properties shows that the compounds M2GaAgCl6 (M = Cs, K) can be potential candidates for optoelectronic applications.

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“…For example, through a high-throughput computational study, Cai et al made an explanation that among Cs 2 M 1 M 2 X 6 (M 1 = Cu, Ag, Au and M 2 = Al, Ga, In, Tl) double perovskites, and Ag-based materials had the largest band gaps due to the lowest energy of Ag d states . The conclusion also applies to other similar materials, such as Cs 2 AgSbCl 6 ( E g = 2.25 eV) and Cs 2 CuSbCl 6 ( E g = 1.29 eV). , Moreover, new materials with good prospects have been constantly found by this way, such as Cs 2 TlAsI 6 , Cs 2 InBiBr 6 , K 2 ScAgCl 6 , Cs 2 AgFeCl 6 , and so forth.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications

Cited by 35 publications

References 49 publications

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications

Cited by 35 publications

References 49 publications

Physical Properties of Sr2MWO6 (M=Ca, Mg) for Renewable Energy Applications

Physical Properties of Sr2MWO6 (M=Ca, Mg) for Renewable Energy Applications

Investigation of X2GaAgCl6 (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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Product

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Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study