Structural, electronic and optical properties of cubic perovskite RbYbF<sub>3</sub> under pressure: a first principles study

Ullah, Rehan; Ali, Malak Azmat; Murad, Shah; Khan, Afzal; Dar, Sajad Ahmad; Mahmood, I.; Laref, A.

doi:10.1088/2053-1591/ab540e

Cited by 37 publications

(14 citation statements)

References 40 publications

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“…Identical behavior can be detected in halide perovskites as well. In recent works, inorganic halide perovskites, such as KCaCl 3 39 , CsGeI 3 30 , RbYbF 3 40 , and CsGeI 3 41 have shown reduction in band gap under hydrostatic pressure, resulting an improvement of conductivity. In addition, the application of pressure can remarkably develop the optical parameters of halide perovskites, enhancing the functionality in optoelectronic fields.…”

Section: Introductionmentioning

confidence: 99%

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Alam

Saiduzzaman

Biswas

et al. 2022

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The current study diligently analyzes the physical characteristics of halide perovskites AGeF3 (A = K, Rb) under hydrostatic pressure using density functional theory. The goal of this research is to reduce the electronic band gap of AGeF3 (A = K, Rb) under pressure in order to improve the optical characteristics and assess the compounds’ suitability for optoelectronic applications. The structural parameters exhibit a high degree of precision, which correlates well with previously published work. In addition, the bond length and lattice parameters decrease significantly leading to a stronger interaction between atoms. The bonding between K(Rb)–F and Ge–F reveal ionic and covalent nature, respectively, and the bonds become stronger under pressure. The application of hydrostatic pressure demonstrates remarkable changes in the optical absorption and conductivity. The band gap becomes lower with the increment of pressure, resulting in better conductivity. The optical functions also predict that the studied materials might be used in a variety of optoelectronic devices operating in the visible and ultraviolet spectrum. Interestingly, the compounds become more suitable to be used in optoelectronic applications under pressure. Moreover, the external pressure has profound dominance on the mechanical behavior of the titled perovskites, which make them more ductile and anisotropic.

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Section: Introductionmentioning

confidence: 99%

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Alam

Saiduzzaman

Biswas

et al. 2022

Sci Rep

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“…Lufaso and Woodward have previously researched how cubic perovskites could be converted to another structure of the crystal [ 4 ]. The ternary fluorides of perovskite crystal structure have been broadly studied for several years; due to their optical characteristics [ 5 , 6 ], these materials have several practical uses such as thermo-electricity [ 7 ], as well as physical properties, such as ferroelectricity [ 8 ], anti-ferromagnetism [ 9 ], and semi-conductivity [ 10 ]. In the medical field, such types of materials are significant, being utilization during radiation therapy as well as in X-rays and gamma rays, and in the imaging plates of thermal neutrons; thus, such compounds have a distinct medical application.…”

Section: Introductionmentioning

confidence: 99%

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

et al. 2022

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Using the full-potential linearized augmented plane wave (FP-LAPW) method, dependent on density functional theory, the simple cubic ternary fluoroperovskites XZnF3 (X = Al, Cs, Ga, In) compound properties, including structural, elastic, electronic, and optical, are calculated. To include the effect of exchange and correlation potentials, the generalized gradient approximation is applied for the optimization operation. This is identified, when we are changing the metallic cation specified as “X” when shifting to Al from Cs, the value of the bulk modulus is found to increase, showing the rigidity of a material. Depending upon the value of the bulk modulus, we can say that the compound AlZnF3 is harder and cannot be compressed as easily as compared to the other three compounds, which are having a lower value of the bulk modulus from AlZnF3. It is also found that the understudy compounds are mechanically well balanced and anisotropic. The determined value of the Poisson ratio, Cauchy pressure, and Pugh ratio shows our compounds have a ductile nature. From the computation of the band structure, it is found that the compound CsZnF3 is having an indirect band of 3.434 eV from (M-Γ), while the compounds AlZnF3, GaZnF3, and InZnF3 are found to have indirect band gaps of 2.425 eV, 3.665 eV, and 2.875 eV from (M-X), respectively. The optical properties are investigated for radiation up to 40 eV. The main optical spectra peaks are described as per the measured electronic structure. The above findings provide comprehensive insight into understanding the physical properties of Zn-based fluoroperovskites.

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“…The optimized structural parameters are taken from our recent work 31,32 employed in the wein2k code. 34 Using the optimized structure, three elastic constants for cubic MYbF 3 were computed through the density functional theory-based Charpin method.…”

Section: Computational Detailsmentioning

confidence: 99%

“…24 Two crucial members of halide perovskites are cesium-and rubidium-based fluoro-perovskites viz; RbYbF 3 and CsYbF 3 . Their structural properties were experimentally and analytically explored elsewhere, [25][26][27][28][29][30] while a detailed first principle study on structural, electronic and optical properties under pressure was reported recently by Ullah et al 31 and Ali et al 32 These studies show that MYbF 3 (M = Rb, Cs) compounds have perfect cubic geometry as well as direct band gap, falling in the visible limit of electromagnetic radiation. Therefore, they are much suitable for optoelectronic applications.…”

Section: Introductionmentioning

confidence: 99%

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

et al. 2021

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Structural, electronic and optical properties of cubic perovskite RbYbF₃ under pressure: a first principles study

Cited by 37 publications

References 40 publications

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

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Structural, electronic and optical properties of cubic perovskite RbYbF3 under pressure: a first principles study

Cited by 37 publications

References 40 publications

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

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Product

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Structural, electronic and optical properties of cubic perovskite RbYbF₃ under pressure: a first principles study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy