Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

Boutramine, Abderrazak; Al-Qaisi, Samah; Samah, Saidi; Iram, Nazia; Alrebdi, Tahani A.; Bouzgarrou, Sonia; Verma, Ajay Singh; Belhachi, Soufyane; Sharma, Ramesh

doi:10.1007/s11082-024-06344-4

Opt Quant Electron

2024

DOI: 10.1007/s11082-024-06344-4

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Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

Abderrazak Boutramine,

Samah Al-Qaisi,

Saidi Samah

et al.

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Cited by 34 publications

References 83 publications

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The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

Akhtar,

Munir,

Ain

et al. 2024

ChemPhysChem

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Safer and more environmentally friendly alternatives to lead‐based perovskites include lead‐free halide perovskites, which retain good optoelectronic capabilities while reducing environmental toxicity. They also align better with ecological and regulatory standards for green technologies. In this manuscript, we have presented the first principles analysis of the physical traits of A2InGaBr6 (A=K, Rb, Cs). The exchange‐correlation effects are treated with mBJ potential. The structural characteristic of A2InGaBr6 (A=K, Rb, Cs) was assessed through the volume optimization curves, formation energies and tolerance factor. The elastic properties of the studied halides are analyzed through elastic constants. The electronic band structures revealed indirect bandgaps for K2InGaBr6, Rb2InGaBr6, and Cs2InGaBr6. The optical properties indicate promising potential in the fabrication of optoelectronic devices for A2InGaBr6 (A=K, Rb, Cs). The transport properties for the studied halides are computed using the BoltzTraP code, which reveals that these halides are promising candidates for thermoelectricity.

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The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

Akhtar,

Munir,

Ain

et al. 2024

ChemPhysChem

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Opto‐electronic and thermophysical characteristics of A₂TlAgF₆ (A = Rb, Cs) for green technology applications

Al‐Qaisi,

Iram,

Samah

et al. 2024

J Comput Chem

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Lead‐free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first‐principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A2TlAgF6 (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of −0.5 to 3 eV for chemical potential (μ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values.

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DFT insight on stability, optoelectronic, and thermoelectric features of Na₃XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

Al‐Anazy,

Ayyaz,

Murtaza

et al. 2024

Int J of Quantum Chemistry

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The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti‐perovskites Na3XO (X = Cu, Ag) have been studied using density functional theory (DFT). The computed formation energy suggests these materials' potential synthesis and thermal stability. The structural and elastic properties of Na3CuO and Na3AgO anti‐perovskite compounds were analyzed using the Perdew–Burke–Ernzerhof (GGA‐PBE) generalized gradient potential approximation. The electronic and thermoelectric properties are calculated using the TB‐mBJ approximation. The materials are identified as direct narrow band gap semiconductors with band gaps of 0.65 and 0.43 eV. The analysis of two‐dimensional charge density contours indicates that Na3CuO and Na3AgO have a mixed bonding character, as validated by the investigation of electron charge density. We analyzed the optical properties of Na3CuO and Na3AgO, including dielectric function, refractive index, absorbance, optical reflectivity, and energy loss, using photon energy up to 6 eV. The investigated thermoelectric characteristics demonstrate figure of merit (ZT) values of 0.58 and 0.56 at room temperature. Consequently, the analyzed anti‐perovskites might address waste heat management requirements and sustainable energy solutions.

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Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

Cited by 34 publications

References 83 publications

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

Opto‐electronic and thermophysical characteristics of A₂TlAgF₆ (A = Rb, Cs) for green technology applications

DFT insight on stability, optoelectronic, and thermoelectric features of Na₃XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

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Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

Cited by 34 publications

References 83 publications

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A2InGaBr6 (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A2InGaBr6 (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications

DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

Contact Info

Product

Resources

About

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

The Determination of the Mechanical, Optoelectronic, Structural and Transport Attributes of Double Perovskite A₂InGaBr₆ (A=K, Rb, Cs) Halides for Renewable Energies: A DFT Study

Opto‐electronic and thermophysical characteristics of A₂TlAgF₆ (A = Rb, Cs) for green technology applications

DFT insight on stability, optoelectronic, and thermoelectric features of Na₃XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications