Structural, mechanical, optoelectronic and thermoelectric properties of double perovskite compounds Cs2TeX6 (X = Br, I) for energy storage applications: First principles investigations

Siad, A. Bekhti; Baira, M.; Siad, M.

doi:10.1016/j.jpcs.2021.109955

Cited by 18 publications

(10 citation statements)

References 46 publications

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“…The maximum ZT of Rb 2 PdCl 6 is 0.51 for p‐type doping at T=700 K and

{n=1\times {10}^{21}{cm}^{3}}

, and the maximum ZT of Rb 2 PdBr 6 reaches up to 1.31 for p‐type at T=700 K and

{n=6\times {10}^{20}{cm}^{3}}

. As we expected, the maximum ZT of Rb 2 PdBr 6 is larger than that for Rb 2 PdCl 6 , and it is also better than that for some reported vacancy‐ordered double perovskite, such as Cs 2 TiX 6 (X=Cl, Br), [10] Cs 2 TeX 6 (X=Br, I), [14] Rb 2 PtX 6 (X=Cl, Br), [15] Ga 2 PdX 6 (X=Cl, Br and I) [16] . Therefore, Rb 2 PdBr 6 is a promising p‐type thermoelectric material.…”

Section: Resultssupporting

confidence: 49%

“…Among them, halide based double perovskites are suggested new type of TE materials due to good electrical transport and low phonon transport properties. Recently, thermoelectric properties of some vacancy‐ordered double perovskites have been reported, such as: Cs 2 TiX 6 (X=Cl, Br), [10] Cs 2 TeX 6 (X=Br, I), [14] Rb 2 PtX 6 (X=Cl, Br), [15] Ga 2 PdX 6 (X=Cl, Br and I) [16] . In the previously theoretical works, some approximations are adopted, including constant electron relaxation time, ignoring the lattice thermal conductivity, or ignoring phonon thermal conductivity under the Ioffe‐Regel limit [17] .…”

Section: Introductionmentioning

confidence: 99%

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Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Liu

Feng

et al. 2022

ChemNanoMat

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Vacancy-ordered double perovskites are characterized by stable structure, non-toxicity, low thermal conductivity, and large Seebeck coefficient, which are potential thermoelectric materials. In this work, the thermal transport and thermoelectric properties of Rb 2 PdX 6 (X=Cl, Br) are theoretically investigated. We find that the calculated thermal conductivity is underestimated from the phonon Boltzmann transport equation (PBTE) since the mean free path of a large number of phonons is less than the Ioffe-Regel limit. The room-temperature thermal conductivities of Rb 2 PdCl 6 and Rb 2 PdBr 6 are 0.42 W m À 1 K À 1 and 0.22 W m À 1 K À 1 based on twochannel phonon transport mode, respectively. The thermal conductivity of Rb 2 PdBr 6 is almost unchanged with the temperature. Rb 2 PdX 6 (X=Cl, Br) have large Seebeck coefficient for p-type doping due to triple degeneracy in the VBM and the thermoelectric property of p-type doping is better than that for n-type doping. The ab initio scattering and transport program (AMSET) is used to calculate the electron scattering rate. At 700 K, the maximum ZT of p-type doping Rb 2 PdCl 6 and Rb 2 PdBr 6 can reach to 0.51 and 1.31, respectively. Replacement of Cl by Br results in lower thermal conductivity and smaller bandgap, and thus larger the maximum ZT value. This work demonstrates that Rb 2 PdBr 6 is a potential highperformance p-type thermoelectric perovskite material.

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“…The maximum ZT of Rb 2 PdCl 6 is 0.51 for p‐type doping at T=700 K and

{n=1\times {10}^{21}{cm}^{3}}

, and the maximum ZT of Rb 2 PdBr 6 reaches up to 1.31 for p‐type at T=700 K and

{n=6\times {10}^{20}{cm}^{3}}

Section: Resultssupporting

confidence: 49%

Section: Introductionmentioning

confidence: 99%

Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Liu

Feng

et al. 2022

ChemNanoMat

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“…It can be observed from figure 8(c) that the value of k e /τ rises with an increase in temperature. Because of the larger ionic radii, the thermal collision increases [23].…”

Section: Thermoelectric Featuresmentioning

confidence: 99%

Optoelectronic and thermoelectric characteristics of lead-free halide based double perovskites Rb₂GaInX₆ (X = Cl, Br, I) for solar cell applications

Ejaz¹,

Mustafa²,

Amin³

et al. 2022

Phys. Scr.

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For the fabrication of thermoelectric and optoelectronic devices, metal halide perovskite materials are perfect applicants. In this work, first-principles computation is carried out to explore the structural, optical, electronic, and transport features of Rb2InGaX6(X =Cl, Br, I).In structural calculations, the obtained value of Paugh’s ratio(B/G) reveals the material's brittleness. The acquired negative value of enthalpy of formation (∆Hf) exposes the studied materials are stable. The exploitation of band structure exhibits that the Rb2InGaX6(X =Cl, Br) compound possesses an indirect bandgap value of 2.20eV for Cl, which significantly decreases to 0.90 eV by substituting anion from Cl up to I. The materials under observation possess a remarkable absorption coefficient α () in ultraviolet and visible region (2-8eV) of light spectra, which makes it practical for photocell and optical device fabrication. Furthermore, the transport features are estimated by utilizing the BoltzTrap code within the temperature range of 200-500 K. The calculated value of the figure of merit (ZT) indicates that Rb2GaInX6 (X = Cl, Br, I) compounds are a potential candidate for thermoelectric device applications.

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“…[ 22 ] First Principles calculation on Cs 2 TeX 6 (X = Br, I) were done by Bekhti Siad et al, in 2021, showed the figure of merit (ZT) of 0.71 and 0.75, respectively at room temperature. [ 23 ] The properties of K 2 NaMoX 6 (X = I, Cl) addressed by the FP‐LAPW approach and revealed that the explored compounds have ductile and anisotropic character. [ 24 ] Guechi et al [ 13 ] utilized the generalised gradient approximation (GGA) with FP‐LAPW method to examine the characteristics of Cs 2 AgBiX 6 (X = Cl, Br) materials.…”

Section: Introductionmentioning

confidence: 99%

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

Arshad,

Aldaghfag,

Saleem

et al. 2023

Physica Status Solidi (b)

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Herein, the optoelectronic, structural, thermoelectric and elastic features of halide double perovskites (HDPs) Cs2XInCl6(X=Ag, Na) are examined by using full‐potential linearized augmented plane wave (FP‐LAPW) technique. The Generalized Gradient Approximation (GGA) and Tran‐Blaha modified Becke‐Johnson (TB‐mBJ) potential is employed to figure out the features of mentioned compounds. The computed values of direct band‐gaps (Eg) for Cs2AgInCl6 and Cs2NaInCl6 compounds are 2.52 and 5.24 eV, correspondingly. The stability of perovskites is confirmed in terms of formation energy ΔHf, tolerance factor (τ) and octahedral factor. Furthermore, optical properties analysis demonstrates that studied compound exhibit conductivity and absorptivity across a broad range of incident photon energy with minimum R(ω). Moreover, outcomes of elastic parameters display isotropic and ductile nature for both materials. Thermoelectric (TE) properties like thermal conductivity (k/τ), power factor (PF), electrical conductivity (σ/τ) and Seebeck coefficient (S) are also calculated by utilizing BoltzTrap code. Cs2NaInCl6 attained the maximum value of ZT (0.76) with PF of 0.42. Computed TE and optical parameters indicate that Cs2XInCl6(X=Ag, Na) are promising for usages in solar absorbing and energy conversion devices.This article is protected by copyright. All rights reserved.

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Structural, mechanical, optoelectronic and thermoelectric properties of double perovskite compounds Cs2TeX6 (X = Br, I) for energy storage applications: First principles investigations

Cited by 18 publications

References 46 publications

Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Optoelectronic and thermoelectric characteristics of lead-free halide based double perovskites Rb₂GaInX₆ (X = Cl, Br, I) for solar cell applications

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites

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Structural, mechanical, optoelectronic and thermoelectric properties of double perovskite compounds Cs2TeX6 (X = Br, I) for energy storage applications: First principles investigations

Cited by 18 publications

References 46 publications

Thermal Transport and Thermoelectric Properties of Rb2PdX6 (X=Cl, Br) from First‐principles Study

Thermal Transport and Thermoelectric Properties of Rb2PdX6 (X=Cl, Br) from First‐principles Study

Optoelectronic and thermoelectric characteristics of lead-free halide based double perovskites Rb2GaInX6 (X = Cl, Br, I) for solar cell applications

Electronic, optical and thermoelectric properties of Cs2XInCl6 (X = Ag, Na) halide double perovskites

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Product

Resources

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Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Thermal Transport and Thermoelectric Properties of Rb₂PdX₆ (X=Cl, Br) from First‐principles Study

Optoelectronic and thermoelectric characteristics of lead-free halide based double perovskites Rb₂GaInX₆ (X = Cl, Br, I) for solar cell applications

Electronic, optical and thermoelectric properties of Cs₂XInCl₆ (X = Ag, Na) halide double perovskites