Structural, electronic and optical properties of cubic fluoroelpasolite Cs2NaYF6 by density functional theory

Houari, M.; Bouadjemi, B.; Abbad, A.; Benstaali, W.; Haid, S.; Lantri, T.; Zitouni, A.; Bentata, S.; Bouhafs, B.; Aziz, Z.

doi:10.1016/j.cjph.2018.05.004

Cited by 24 publications

(8 citation statements)

References 35 publications

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“…Where 𝐵 0 is the bulk modulus, 𝑉 is the volume of the structure, and 𝑝 is the pressure (stress) The bulk modulus often defines material characteristics such as compressibility or flexibility, strength, hardness. The ability of a material to resist deformation under applied stress is often defined by its bulk modulus [12].The result of the calculated bulk modulus obtained using equation (1) reveals that the Cs2InSbCl6 has a bulk modulus value of 28.44 Gpa while Cs2In-xSbCl6 has 26.22 Gpa, 2.22 Gpa lesser than the reference material. The result indicates that the material Cs2In-xSbCl6 is more compressible and less hard [13].…”

Section: Computational Detailsmentioning

confidence: 99%

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Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Magaji¹,

Shuaibu²,

Isah³

et al. 2022

Nig. J. Tech.

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Efforts to replace the lead-based perovskite have gain significant improvements in the last decade. Lead free double halide perovskite are being considered to replace the toxic lead-based perovskite materials for solar cell applications. Density functional theory (DFT) and linear response time-dependent density functional theory (TDDFT) are used in this study to simulate and investigate the effect of vacancy in the Indium (In) site of leadfree double halide perovskite A2BB′X6 (A = Cs; B = In, B′ = Sb; X = Cl) on the structural, electronic, and optical properties for possible solar cell application. On the structural properties, the total bond length of the material Cs2InSbCl6 was found to be 30.3848 Å and the creation of the indium vacancy raises the value to 30.594 Å. The bulk modulus of Cs2InSbCl6 was calculated to be 28.44 Gpa and 26.22 Gpa for Cs2In-xSbCl6. The calculated band structure for Cs2InSbCl6 reveals semiconducting behavior with a direct energy band gap of 0.99 eV along 𝛤 point symmetry while the created indium vacancy band structure reveals metallic behavior with an overlap of electronic states along the Γ - W – Γ symmetry. The result of the optical properties calculations shows that the material Cs2InSbCl6 has higher absorption coefficient, low refractive index, low reflectivity and higher conductivity when compared to the created indium vacancy material.

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Section: Computational Detailsmentioning

confidence: 99%

“…The absorption coefficient spectrum provides knowledge on the extent at which material absorbs photons. It indicates how far the light of a specific energy can penetrate into a material before being absorbed [12]. Figure 5(a) shows the absorption coefficient graph which provides information about optimum energy conversion efficiency.…”

Section: Optical Propertiesmentioning

confidence: 99%

Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Magaji¹,

Shuaibu²,

Isah³

et al. 2022

Nig. J. Tech.

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“…The substitution of In with Au raises this property to 30.93 Gpa. The ability of a material to resist deformation under applied stress is often defined by its bulk modulus [11]. Greater value of the bulk modulus implies strong resistance to deformation and it indicates high compressive strength [12].…”

Section: Structural Propertiesmentioning

confidence: 99%

“…Greater value of the bulk modulus implies strong resistance to deformation and it indicates high compressive strength [12]. This means that the material (Cs 2 AuSbCl 6 ) will offer more durability and resistance to deformation and as such it is suitable for solar cell application [11].…”

Section: Structural Propertiesmentioning

confidence: 99%

Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

Ismail

Shuaibu

Abubakar

et al. 2021

J. Nig. Soc. Phys. Sci.

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Lead (Pb) free (non-toxic) perovskite solar cells materials have attracted great interest in the commercialization of the photovoltaic devices. In this work, density functional theory (DFT) and linear response time-dependent within density functional theory (TDDFT) are used to simulate and investigate the effect of gold (Au) dopedPb-free double halide perovskite A2BB?X6(A = Cs; B = In, Au; B? = Sb; X = Cl) on the structural, electronic, and optical properties for perovskite solar cell application. On the structural properties, bond length and bulk modulus calculations show that the doped compound is more likely to resist deformation than the undoped compound. The calculated band structure for both materials (doped and undoped) reveals the presence of the Valence Band Maximum (VBM) and the Conduction Band Minimum (CBM) at around the same symmetry point which indicates a direct band gap nature (at ???? point). The band gap value for the initial compound (= 0.99 eV) agrees with published theoretical values. For the gold doped compound, the value of the band gap increased to a value of 1.25eV. The result of the optical properties shows that the Au-doped material has higher absorption coefficient, lower reflectivity and higher optical conductivity when compared with the initial, as such demonstrates better properties as a candidate for solar cell applications and in other optoelectronic devices.

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“…Halide-based perovskites are highly valued for their favorable chemical, photoelectric and physical properties [13][14][15][16]. It has been suggested that the fluoro-elpasolite Cs NaYF 2 6 may be suitable for use as a scintillator and x-ray storage phosphor, owing to its wide band gap value of 9.6 eV [17]. A separate investigation has identified the halide elpasolites Cs 2 LiYX 6 (X = Br, I) as potential candidates for use in high-frequency UV radiation-based devices, due to their direct and broad electronic band gaps [18].…”

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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Structural, electronic and optical properties of cubic fluoroelpasolite Cs2NaYF6 by density functional theory

Cited by 24 publications

References 35 publications

Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

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

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Structural, electronic and optical properties of cubic fluoroelpasolite Cs2NaYF6 by density functional theory

Cited by 24 publications

References 35 publications

Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Effect of indium vacancy point defect on the structural, electronic and optical properties of double perovskite halide Cs2InSbCl6

Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6)

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

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