Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

Kumari, Meena; Abraham, Jisha Annie; Sharma, Ramesh; Behera, Debidatta; Mukherjee, S. K.; Salah, Mostafa M.; Al-Anazy, Murefah mana; Alqahtani, Mohammed S.

doi:10.1039/d3ra03815g

Cited by 9 publications

(1 citation statement)

References 80 publications

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“…89 Moreover, the melting temperature T m , can also be determined using the following empirical formula: T m = 553 K + 5.91 C 11 (K). 90–92 As shown in Table 3, all the materials had high melting points over 2600 K, roughly equivalent to or even higher than the high-melting-point zirconate and hafnate oxides, which are candidates for high-temperature applications, such as fuel cells, steam electrolysis, and hydrogen gas sensors. 93…”

Section: Resultsmentioning

confidence: 99%

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

Tang,

Tang

2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

Tang,

Tang

2024

Phys. Chem. Chem. Phys.

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Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

Khan,

Sharma

et al. 2024

J Comput Chem

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We investigate the comprehensive analysis's structural, electronic, optical, and elastic properties of Cs₂NaScX₆ (X = Cl, Br) double perovskites using density functional theory (DFT) implemented by the WIEN2k code. The results show that both compounds are in cubic phases. The calculated tolerance factors show both are stable compounds. The computed optimized lattice parameters are Cs₂NaScX₆ (X = Cl, Br) are 10.72 Å and 12.01 Å, respectively. Employing a modified Becke–Johnson (mBJ) potential electronic nature shows that both compounds are in semiconductor nature, that is, 3.138 eV and 3.977 eV. The calculated elastic constant and perimeters show the Cs₂NaScX₆ (X = Cl, Br) are mechanical stables and also ductile and anisotropic nature. The optical properties described the range of photon energies from 0 to 10 eV, revealing pronounced absorption within the visible spectrum, highlighting their considerable promise for transformative innovations in photovoltaic technology. These double perovskites exhibit superior absorption characteristics compared to their Cs₂NaScX₆ (X = Cl, Br) analogues, thus laying the groundwork for significant advancements in solar energy conversion and photovoltaic applications.

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First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Muchiri,

Agouri,

Mohamed

et al. 2024

Int J of Quantum Chemistry

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This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE‐GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke‐Johnson potential (TB‐mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.

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Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

Abstract: Quaternary LiZrCoX (X = Ge, Sn) Heusler compounds are assessed for their structural, magnetic, electrical, elastic, vibrational, optical, thermodynamic, and thermoelectric properties. The strong power factor and figure of merit values demonstrate good thermoelectric behaviour.

Cited by 9 publications

References 80 publications

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

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Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

Abstract: Quaternary LiZrCoX (X = Ge, Sn) Heusler compounds are assessed for their structural, magnetic, electrical, elastic, vibrational, optical, thermodynamic, and thermoelectric properties. The strong power factor and figure of merit values demonstrate good thermoelectric behaviour.

Cited by 9 publications

References 80 publications

First-principles investigations of Fe-based A3BX ceramics with high stiffness and damage tolerance

First-principles investigations of Fe-based A3BX ceramics with high stiffness and damage tolerance

Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

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First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance

First-principles investigations of Fe-based A₃BX ceramics with high stiffness and damage tolerance