Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices

Rached, Y.; Caid, M.; Rached, H.; Merabet, M.; Benalia, S.; Al‐Qaisi, Samah; Djoudi, L.; Rached, D.

doi:10.1007/s10948-021-06131-2

Cited by 56 publications

(6 citation statements)

References 56 publications

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“…Similarly thermal conductivity (κe) results are shown in Figures 7C and 8C, power factor ( σS 2 ) are shown in Figures 7D and 8 and the results of Figure of merit (ZT) are shown in Figures 7E and 8E. The factor μ (eV) denotes a chemical potential that describes essential energy for moving charge carriers against the Coulomb potential where the positive/negative sign of the chemical potential indicates the n‐type or p‐type nature of the charge carriers 78 . Additionally, the computed results of the thermal and electrical conductivities are shown in Figures 7B, 8B and 7C, 8C, respectively, at fixed value of the relaxation time ( τ ) = 10 −14 s.…”

Section: Resultsmentioning

confidence: 99%

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

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In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2SeCl6) and ductile (Rb2TiCl6) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5–2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2SeCl6 and Rb2TiCl6, respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.

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Section: Resultsmentioning

confidence: 99%

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

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“…In this section, we reported the structural and magnetic ground‐state properties of the d 0 –d HH KCrSb. The HH XYZ compounds crystallize in the F

\bar{4} 3

m (216) space group, [ 15,29,30 ] and adopt three possible atomic arrangements presented in Table 1 . Figure 1 shows the crystal structures of d 0 –d HH KCrSb.…”

Section: Resultsmentioning

confidence: 99%

First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

Dergal,

Rached,

Ait Belkacem

et al. 2023

Physica Status Solidi (b)

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In this study, the structural, electronic, magnetic, mechanical, and dynamical properties of the new d0–d half‐Heusler (d0–d HH) KCrSb compound are investigated using spin‐polarized first‐principles calculations. Two distinct approaches are used: generalized gradient approximation (GGA) and the modified version of the Becke–Johnson GGA (mBJ–GGA). The stability investigations reveal an energetically, mechanically, and dynamically stable d0–d HH KCrSb. The magneto‐electronic research shows a stable compound in the ferromagnetic state with a half‐metallic behavior. The half‐metallic gap is 0.9 and 1.2 eV from GGA and mBJ‐GGA, respectively. It is found that the magnetic moment of the compound is an integer and follows the Slater–Pauling rule μB. So, the d0–d HH KCrSb compound is a potential candidate for spintronic and optoelectronic devices.

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“…Table 1 illustrates the ground state lattice constants of under-analysis DPs. By calculating E Form [11,35], structural stability is further verified. The E Form is calculated using the equation that follows:…”

Section: Structural and Mechanical Characteristicsmentioning

confidence: 99%

DFT study of mechanical, optoelectronic, and thermoelectric characteristics of double perovskites Li2CuTiZ6 (Z = Cl, Br, I) for energy harvesting technology

Noor,

Abid,

Moussa

et al. 2024

JOR

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Recent studies have produced stable inorganic perovskites that contain no lead, replacing lead-containing perovskites' risky and unstable properties. The present investigation thoroughly examined the electrical behavior, elastic characteristics, optical features, and transport properties of Li2CuTlZ6 (Z = Cl, Br, I) halides in order to discover potential applications. The Wien2k code was utilized to apply density functional theory (DFT) in order to clarify these physical properties. Using the generalized gradient approximation (PBEsol-GGA), we determined structural parameters through the energy optimization procedure that corresponded with the available data. Additionally, elastic parameters as well as formation energies ranging between -2.33 to -1.39 eV were used to validate cubic durability for the two halides. Moreover, the modified Becke-Johnson (mBJ) potential successfully provided precise direct bandgap values for all halides. According to this study, the shift in anions from Cl to Br is responsible for the reduction in band gap within the infrared spectrum. Our computed optical parameter findings show that Li2CuTlCl6 and Li2CuTlBr6 halides demonstrate excellent optoelectronic efficiency with low reflection, strong optical absorption, and conductivity. The investigation clarifies that the temperature-dependent character of the materials electrical transport properties is due to their very small bandgap. These materials may find use in thermoelectric applications, as evidenced by the almost unity of the obtained figure of merit, which points to their semiconducting behaviour.

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Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices

Cited by 56 publications

References 56 publications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

DFT study of mechanical, optoelectronic, and thermoelectric characteristics of double perovskites Li2CuTiZ6 (Z = Cl, Br, I) for energy harvesting technology

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Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices

Cited by 56 publications

References 56 publications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

First‐Principles Calculation of the Half‐Metallicity in the d0–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

DFT study of mechanical, optoelectronic, and thermoelectric characteristics of double perovskites Li2CuTiZ6 (Z = Cl, Br, I) for energy harvesting technology

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Product

Resources

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A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

First‐Principles Calculation of the Half‐Metallicity in the d⁰–d Half‐Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications