Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

Kumari, Suman; Kamlesh, Peeyush Kumar; Kumari, Lata; Kumar, Sudhir; Kumari, Sarita; Singh, Rashmi; Gupta, Rajeev; Chauhan, Manendra S.; Rani, Upasana; Verma, Ajay Singh

doi:10.1007/s00894-023-05599-0

Cited by 51 publications

(3 citation statements)

References 66 publications

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“…It is evident that the ZT values increase with a rise in temperature, reaching a maximum value of 0.724 for Ca 2 NaIO 6 and 0.686 for Sr 2 NaIO 6 , which are higher than those of previously reported DPs. 20,53,62–65,67–70 Therefore, we recommend A 2 NaIO 6 DPs for applications in thermoelectric devices.…”

Section: Resultsmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ali,

Alothman,

Mushab

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Ali,

Alothman,

Mushab

et al. 2024

Phys. Chem. Chem. Phys.

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“…Further double perovskites one of the subgroup of perovskites family seems to have high efficiency in thermoelectric applications due to their high temperature stability. Ajay singh verma et al have performed theoretical calculation for lead free inorganic double perovskites for Na 2 AgSbX 6 (X = F, Cl, Br and I) [14], (CH 3 NH 3 ) 2 AgInBr 6 [15] and Cs 2 ZSbX 6 ( Z = Ag, Cu and X = Cl, Br, I). Anam Hanif et al [16] have performed first principle calculations for cubic double perovskites oxides Sr 2 XNbO 6 (X = La, Lu) achieving the figure of merit (ZT) around 0.8 and it is also found to be promising material for both thermoelectric and optoelectronic devices.…”

Section: Introductionmentioning

confidence: 99%

A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit

Dhakshayani,

Kalpana

2023

Phys. Scr.

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First principles calculations are carried out to explore structural, elastic, electronic, charge density and thermoelectric properties of TlZnX3 (X= F, Cl, Br and I) 3D halide cubic perovskites within the Generalized Gradient Approximation (GGA) through Quantum Espresso code. The elastic coefficients (C11, C12 and C44) and elastic modulii such as Young's modulus, bulk modulus, shear modulus reveals that stiffness is higher in TlZnF3. Additionally using Pugh’s ratio and Cauchy’s pressure TlZnF3 is classified as ductile whereas TlZnX3 (X= Cl, Br and I) are classified as brittle materials. Phonon dispersion curve proves the dynamic stability of TlZnF3. The band structures of TlZnX3 (X= F, Cl and Br) and TlZnI3 shows semiconducting and metallic nature respectively. Due to replacement of halide ion the indirect band gap of TlZnX3 (X= F, Cl and Br) decreases from 3.82 eV, 1.39 eV and 0.37 eV as the size of the anion increases. Using the Boltztrap code, thermoelectric parameters are analysed at temperatures of 400 K, 600 K and 800 K and chemical potential provides insight about optimal dopant. Large Seebeck Coefficient combined with ultra low thermal conductivity results in a high figure of merit for TlZnF3 that satisfies industry standards (ZT≈1). Together, these outcomes highlights that these Thallium based halide perovskite are reliable materials for high temperature thermoelectric devices.

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“…A novel category of materials, commonly referred to as hybrid halide double perovskites (HHDPs), has emerged as a potential substitute for toxic lead within the crystal lattice. This substitution aims to enable the development of lead-free, stable, and high-performing perovskite solar cells (PSCs) [1,2]. Double perovskites, comprising high atomic number 'Z' elements, possess applications in a range of fields, such as detecting Γ-rays, in the instruments for medical diagnostics, food industries, nuclear proliferation, and nuclear energy generation [3].…”

Section: Introductionmentioning

confidence: 99%

Exploring the physical properties of quaternary fluoro-elpasolites A₂ NaInF₆ (A = Cs,Rb)compounds for prospective technological applications

Khawar,

Shaukat,

Husain

et al. 2023

Phys. Scr.

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The double perovskite materials possess exceptional traits that make them highly suitable for energy-related applications, owing to their eco-friendliness, efficiency, and lack of toxicity. Using the density functional theory implemented in WIEN2K, we conducted a thorough examination of the electronic, structural, optical, and elastic characteristics of A2NaInF6 (A = Cs, Rb) double perovskite materials. The energy formation and the Birch-Murnaghan equation of state fitting curve guarantee both thermodynamic and structural stability. The optimized lattice parameters obtained from our computations are in agreement with the experimental values for the relevant compounds. For calculating the electronic and optical properties of both materials, the widely used TB-mBJ (Trans Blaha modified Becke-Johnson) approximation is utilized. The replacement of “Cs” with “Rb” results in the tuning of the band gap from 7.70 eV to 5.01 eV. After analyzing the mechanical properties, it is anticipated that both materials exhibit elastic stability, brittleness, and relatively lower hardness. The optical properties are computed, analyzed, and presented across a broad energy range of 0-30 eV of incident photon energy. The absorption coefficient, which is a part of the optical properties, highlights the potential of these materials as fundamental components for optoelectronic devices operating in the extreme ultraviolet (XUV) region. The outcomes of our study could provide valuable insights for the development of high-performance optoelectronic devices.

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Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

Cited by 51 publications

References 66 publications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit

Exploring the physical properties of quaternary fluoro-elpasolites A₂ NaInF₆ (A = Cs,Rb)compounds for prospective technological applications

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Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

Cited by 51 publications

References 66 publications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

A systemic study on Thallium based 3D halide perovskite with enhanced figure of merit

Exploring the physical properties of quaternary fluoro-elpasolites A2 NaInF6 (A = Cs,Rb)compounds for prospective technological applications

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Product

Resources

About

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A₂NaIO₆ (A = Ca, Sr) for renewable energy applications

Exploring the physical properties of quaternary fluoro-elpasolites A₂ NaInF₆ (A = Cs,Rb)compounds for prospective technological applications