First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa 3 compound

Bidai, Kada; Ameri, M.; Slamani, Amel; Ibrahim, Azmi; Al‐Douri, Y.; Varshney, Dinesh; Voon, C. H.

doi:10.1016/j.cjph.2017.03.023

Cited by 141 publications

(12 citation statements)

References 30 publications

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“…e calculated elastic parameters in this work include C 11 , C 12 , C 44 , bulk modulus B, Young's modulus E, shear modulus G, Poisson's ratio υ, and anisotropy which describe the mechanical stability and ductility of CH 3 NH 3 PbI 3 [7,8].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

Kipkwarkwar

Nyawere

Maghanga

2022

Advances in Condensed Matter Physics

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We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. The ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The norm conserving pseudopotential was used. The ground state properties of the electronic structure of the perovskite were used and elastic parameters such as bulk modulus B, Young’s modulus E, shear modulus G, and Poisson’s ratio υ were determined and found to be in good agreement with experimental values. The ratio B / G obtained was found to be greater than 1.75. Poisson’s ratio ( υ ) was obtained as 0.25 implying that CH3NH3PbI3 is a ductile material. The absorption coefficient within the energy range of 0 to 6 eV was found to be 5.76 × 105 cm−1 indicating maximum absorption. The absorption coefficient compares well with the available experimental and computed values.

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Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

Kipkwarkwar

Nyawere

Maghanga

2022

Advances in Condensed Matter Physics

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“…Perovskite materials have an ABX 3 structure where A is a monovalent organic cation (methylammonium, formamidinium, Cs, Rb), B is an inorganic metal cation (Pb, Sn) and the X-is a halide anion (Cl, Br, I) [ 3 ]. Since its first application in dye-sensitized solar cell by Kojima et al [ 4 ], perovskite materials have been researched by many scientists due to their electrical and optical characteristics suitable for solar cell design, such as tunable bandgap, relatively high carrier mobility and high absorption coefficients in the visible solar spectrum [ 5 ]. Organic methylammonium lead iodide and formamidinium lead iodide are examples of extensively researched perovskites with the highest reported PCE of organic lead perovskite-based PV cells being 25.5% [ 6 ].…”

Section: Introductionmentioning

confidence: 99%

Optimization of a high-performance lead-free cesium-based inorganic perovskite solar cell through numerical approach

Tulka

Alam

Akhtaruzzaman

et al. 2022

Heliyon

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“…However, its band gap is slightly smaller than the optimal value, which leads to a decrease of open circuit voltage( V oc ), and it shows brittle mechanical properties. In general, there are sufficient cases which support that the properties can be modulated by building heterostructures or varying the layer thickness for 2D materials and by doping in moderation or applying pressure − for 3D materials. Moreover, it also applies to the above situation of Cs 2 InCoX 6 ; however, the two methods require severe control of synthetic conditions and may increase the difficulty of experiments.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa 3 compound

Cited by 141 publications

References 30 publications

First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3

Optimization of a high-performance lead-free cesium-based inorganic perovskite solar cell through numerical approach

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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