Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators

Rani, Upasana; Kamlesh, Peeyush Kumar; Shukla, Anoop Kumar; Verma, Ajay Singh

doi:10.1016/j.jssc.2021.122246

Cited by 26 publications

(8 citation statements)

References 52 publications

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“…[1][2][3] In the literature, a large number of double perovskites have been explored for solar cells, energy storage, and transport applications. [4][5][6][7] One example of this class of materials is CH 3 NH 3 PbI 3 . Although lead-based perovskites have recently shown their potential for optoelectronic applications including optoelectronic detectors and light-emitting diodes and good promise for photovoltaics, lead-based toxicity of these materials has restricted their applications.…”

Section: Introductionmentioning

confidence: 99%

“…Owing to their excellent potential for solar cell applications halide perovskite materials have made them transformative materials in the field of photovoltaics 1–3 . In the literature, a large number of double perovskites have been explored for solar cells, energy storage, and transport applications 4–7 . One example of this class of materials is CH 3 NH 3 PbI 3 .…”

Section: Introductionmentioning

confidence: 99%

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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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

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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“…Benzosikov et al [28] have carried out crystal chemical analyses of more than 80 new antiperovskite nitrides. Antiperovskite nitrides, which are important materials for photovoltaics and thermoelectric generators, were the subject of a computational investigation in our prior study [29]. In light of this, by swapping out the B site with phosphorous, a novel group of antiperovskite materials AsPX 3 (where X = Mg, Ca, and Sr) has been proposed and a thorough theoretical analysis of this material has been done through ab-initio calculations.…”

Section: Introductionmentioning

confidence: 99%

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

et al. 2023

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Antiperovskite were created by swapping ionic positions in the perovskite ABX3 crystal composition. These have great potential for renewable energy devices owing to their low band gap, low cost, and high absorption with Pm-3m space group. Herein, the authors have investigated inherent properties such as bulk modulus and its pressure derivatives, lattice constant, the density of states, band gap, effective mass, refractive index, dielectric constant, extinction coefficient, and absorption coefficient, thermoelectric parameters etc. of antiperovskite materials by using density functional theory-based first-principles calculations. These materials exhibit high absorption in the Visible, Ultraviolet region and also in the Near Infrared region which is the most admirable property acquired by various Optoelectronic devices. The proposed compounds have been found mechanically and thermodynamically stable. Their high figure of merit makes them a potential candidate for thermoelectric devices. The proposed material AsPCa3 with a theoretical efficiency of 34% is expected to be a good photovoltaic absorber material.

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“…So far, at least 16 experimental syntheses of X 3 NA (X 3 NE (X = Sr, Ba; E = Sb, Bi) [16,17] ; Mg 3 NPn (Pn = As, Sb) [18] ; Ca 3 NM (M = P, As, Sb, Bi, Ge, Sn, Pb, Tl) [19,20] ; and A 3 NAs (A = Mg, Ca, Sr, Ba) [21] ) have been reported. The physical properties of X 3 NA have been widely studied, including optoelectronic [22,23] , superconductivity [24−27] , magnetoresistance [28,29] , magnetostriction [30] , magnetic and magnetocaloric [31] , thermoelectricity [32,33] , negative thermal expansion [34,35] , Dirac semi-metallic characteristic [36,37] , and topological insulators characteristic [38] . Among nitride antiperovskites X 3 NA (X = Sr 2+ , Ca 2+ , Mg 2+ ; A = P 3− , Sb 3− , Bi 3− ), Sr 3 PN have suitable band gaps ~1.2 eV, but others have band gaps that are too large for solar cell applications [13][14][15]39] .…”

Section: Introductionmentioning

confidence: 99%

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X₃NP (X = Ca, Mg): A first-principles study

Feng,

Wu,

Luo

et al. 2023

J. Semicond.

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Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without changing their composition. In this work, we investigate the electronic, optical, and mechanical properties of antiperovskite X3NP (X2+ = Ca, Mg) upon compression by first-principles calculations. Our results reveal that the system is anisotropic, and the lattice constant a of X3NP exhibits the fastest rate of decrease upon compression among the three directions, which is different from the typical Pnma phase of halide and chalcogenide perovskites. Meanwhile, Ca3NP has higher compressibility than Mg3NP due to its small bulk modulus. The electronic and optical properties of Mg3NP show small fluctuations upon compression, but those of Ca3NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3d orbital energy. For example, the band gap, lattice dielectric constant, and exciton binding energy of Ca3NP decrease rapidly as the pressure increases. In addition, the increase in pressure significantly improves the optical absorption and theoretical conversion efficiency of Ca3NP. Finally, the mechanical properties of X3NP are also increased upon compression due to the reduction in bond length, while inducing a brittle-to-ductile transition. Our research provides theoretical guidance and insights for future experimental tuning of the physical properties of antiperovskite semiconductors by pressure.

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Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators

Cited by 26 publications

References 52 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

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X₃NP (X = Ca, Mg): A first-principles study

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Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators

Cited by 26 publications

References 52 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

Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study

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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

Alkaline earth based antiperovskite AsPX₃ (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X₃NP (X = Ca, Mg): A first-principles study