Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Arar, Rabie; Ouahrani, Tarik; Varshney, Dinesh; Khenata, R.; Murtaza, G.; Rached, D.; Bouhemadou, A.; Al‐Douri, Y.; Omran, S. Bin; Reshak, A.H.

doi:10.1016/j.mssp.2015.01.040

Cited by 100 publications

(22 citation statements)

References 39 publications

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“…e lattice constant of CH 3 NH 3 PbI 3 was well optimized [11,12]. e total energy convergence in the iterative solution of the Kohn-Sham equations was fixed at 2 × 10 −8 Rydberg (Ry), and self-consistency was achieved [13,14]. All calculations were carried out under ground state conditions.…”

Section: Computational Detailsmentioning

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: Computational Detailsmentioning

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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“…In order to investigate the temperature and pressure dependencies of thermodynamic properties, we apply the quasi‐harmonic Debye model, with which one can calculate the thermodynamic quantities of various values of temperature and pressure of SGS Mn 2 CoAl from the calculated E – V data at

T = 0

K and

P = 0

GPa. In fact, the model has been successfully used to predict the thermodynamic properties of other materials . In the quasi‐harmonic Debye model (), the nonequilibrium Gibbs function can be expressed as ()

G^{*} false(V; P, T false) = E false(V false) + italicPV + A_{vib} false(Θ false(V false); T false),

where

E false(V false)

represents the total energy per unit cell of Mn 2 CoAl, PV corresponds to the constant hydrostatic pressure condition,

Θ false(V false)

is the Debye temperature, and

A_{vib}

stands for the vibrational term, which can be written using the Debye model of the phonon density of states as follows :

A_{vib} false(Θ; T false) = {nk}_{B} T false[\frac{9}{8} \frac{Θ}{T} + 3 normalln false(1 - e^{- Θ / T} false) - D false(Θ / T false) false], * - 10 pt

where

k_{B}

stands for the Boltzmann constant, n denotes the number of atoms per formula unit,

Θ

is Debye temperature, and

D false(Θ / T false)

is the Debye integral that is written as

D false(x false) = \frac{3}{x^{3}} \int_{0}^{x} \frac{y^{3}}{}

…”

Section: Computational Detailsmentioning

confidence: 99%

Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting Mn₂CoAl inverse Heusler alloy under pressure

Chen

Zhong

Feng

et al. 2015

Physica Status Solidi (b)

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Abstractauthoren Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting (SGS) Mn2CoAl inverse Heusler alloy under pressure are investigated by using the density functional theory (DFT) and the quasi‐harmonic Debye model. The calculated equilibrium lattice parameter and SGS behavior agree with the experimental and other theoretical data. It is only when the external pressure is beyond about 25 GPa that the SGS behavior and dynamical stability are destroyed, indicating that the SGS behavior is robust against pressure less than 25 GPa in everyday experiments. Furthermore, the thermal properties, including bulk modulus B, thermal expansivity α, Grüneisen parameter γ, heat capacity CV, and Debye temperature ΘD of Mn2CoAl are evaluated up to 25 GPa. These thermodynamic properties will be referenced in the further experiments. The calculated phonon dispersion curves of Mn2CoAl at different pressures.

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“…The physical, mechanical and optoelectronic properties of perovskite materials are recommended for the PV application. Researchers have analyzed some of these properties by using first-principle method with density functional theory (DFT) [4,5]. A typical perovskite solar cell employed organic-inorganic halide material as active material [6,7].…”

Section: Introductionmentioning

confidence: 99%

Attainment of Stable (FTO/ZnO/CdS/CH3NH3SnI3/GaAs/Au) Perovskite Solar Cell With Above 23% Photovoltaic Performance Using Solar Capacitance Simulator

Qasim

Ahmad

Rashid

et al. 2021

Preprint

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Solar energy is found to be low cost and abundant of all available energy resources and needs exploration of highly efficient devices for global energy requirements. We have investigated methyl ammonium tin halide (CH3NH3SnI3)-based perovskite solar cells (PSCs) for optimized device performance using solar capacitance simulator SCAPS-1D software. This study is a step forward towards availability of stable and non-toxic solar cells. We explored all necessary parameters such as metal work functions, thickness of absorber and buffer layers, charge carrier’s mobility and defect density for improved device performance. Calculations revealed that for the best efficiency of device the maximum thickness of the perovskite absorber layer must be 4.2 μm. Furthermore, optimized thickness values of (ZnO=0.01 μm) as electron transport layer (ETL), GaAs as hole transport layer (HTL=3.02 μm) and (CdS=10 nm) and buffer layer have provided power conversion efficiency (PCE) of 23.53%. Variation of open circuit voltage (Voc), Short circuit current (Jsc), Fill Factor (FF%) and quantum efficiency against thickness of all layers in FTO/ZnO/CdS/CH3NH3SnI3/GaAs/Au compositions have been critically explored and reported. Interface defects and defect density in different inserted layers have also been reported in this study as they can play a crucial for the device performance. Insertion of ZnO layer and CdS buffer layers have shown improved device performance and PCE. Current investigations may prove to be useful for designing and fabrication of climate friendly, non-toxic and highly efficient solar cells.

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Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Cited by 100 publications

References 39 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

Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting Mn₂CoAl inverse Heusler alloy under pressure

Attainment of Stable (FTO/ZnO/CdS/CH3NH3SnI3/GaAs/Au) Perovskite Solar Cell With Above 23% Photovoltaic Performance Using Solar Capacitance Simulator

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Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

Cited by 100 publications

References 39 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

Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting Mn2CoAl inverse Heusler alloy under pressure

Attainment of Stable (FTO/ZnO/CdS/CH3NH3SnI3/GaAs/Au) Perovskite Solar Cell With Above 23% Photovoltaic Performance Using Solar Capacitance Simulator

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Structural, electronic, elastic, and thermodynamic properties of the spin‐gapless semiconducting Mn₂CoAl inverse Heusler alloy under pressure