Elastic and optoelectronic properties of RbMF3 (M=Zn, Cd, Hg): A mBJ density functional calculation

Murtaza, G.; Hayatullah,; Khenata, R.; Khalid, Muhammad; Naeem, Samia

doi:10.1016/j.physb.2012.10.024

Cited by 52 publications

(11 citation statements)

References 40 publications

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“…[33][34][35][36] The perovskites, M + [HgF 3 ] À (M=Cs, Rb, K) ion-pair compounds were prepared and characterized evidence the existence of HgF 3 À with Hg 3 + in the condensed phase. [37] The first principle calculations show indirect band gap in RbHgF 3 and CsHgF 3 , [38][39][40][41][42] also the existence of stable free HgF 3 at high pressure (73GPa) in the pressure range up to 500Gpa. [43] Furthermore, the synthesis of [Hg(Cyclam)] [BF4]2 (Cyclam = [14]aneN4 or 1,4,8,11-tetraazacyclotetradecane) by electrochemical methods and its characterization by cyclic voltammetry, electron spin resonance, and visible spectroscopy suggests the existence of Hg 3 + (5d 9 ) in [Hg([14]-aneN4)] 3 + complex.…”

Section: Hgfmentioning

confidence: 99%

High Valent Mercury Fluoride Ions

Jayasekharan

2023

ChemPhysChem

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Mercury fluoride ions formed during the laser ablation of HgF2(s) show the formation of six different cluster ion series viz., HgFn±, HgnFn–2±, HgnFn–1±, (HgF)n±, HgnFn+1±, and HgnFn+2±. Among the different ion series, the observation of high valent HgFn±(n±=3,4; n−=6–8) indicates the existence of corresponding molecules which signify the remarkable participation of 5d Hg electrons in the chemical bonding with F atoms and thus make Hg a truly transition metal. Further, molecular orbital calculations show a large HOMO‐LUMO energy gap (≥3 eV) and high electron affinity (≥5 eV) that indicates highly stable HgFn=3,4,6,8 with super halogen properties.

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Section: Hgfmentioning

confidence: 99%

High Valent Mercury Fluoride Ions

Jayasekharan

2023

ChemPhysChem

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“…To explore the relationship between electron transfers, Perdew-Burke-Ernzerhof (PBE) established a generalized gradient approximation (GGA) approach [27,28]. The computational Generalized Gradient Approximations (GGA) are applied on cubic CsPbBr 3 having space group Pm3m with different stress values of 0, 5 10, 15 GPa for a ´2 2 2supercell as shown in figure 1 (a).…”

Section:  Computational Detailsmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Zaidi¹,

Khan²,

Gillani³

et al. 2022

Mater. Res. Express

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The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

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“…It was better from a computational cost perspective as well as in terms of the outcomes. To describe a drop in bulk modulus and the increase in lattice parameter, Murtaza et al calculated the electrical and optical characteristics using the TB-mBJ approach. For use in the deep ultraviolet area, solid solutions of LiKBaMgF 3 on LiBaF 3 were produced .…”

Section: Introductionmentioning

confidence: 99%

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

et al. 2023

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Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X = Co, Ir) fluoro-perovskites. The Birch–Murnaghan fit to the energy-vs-volume data and formation energy shows that these fluoro-perovskites are structurally stable. The phonon calculation confirms the thermodynamic stability, while the relation between elastic constants such as C 11 – C 12 > 0, C 11 > 0, C 11 + 2C 12 > 0, and B > 0 validates the mechanical stability of the compounds. BaIrF3 exhibits a strong ability to endure compressive and shear stresses. BaCoF3 shows a weaker capacity of withstanding changes in volume, attributed to a lower bulk modulus. Demonstrating a higher G-modulus of rigidity than the BaIrF3, BaCoF3 demonstrates stronger resistance to change the shape and both compounds are found to be anisotropic and brittle. The determined band structure profiles reveal that both BaCoF3 and BaIrF3 demonstrate a metallic nature. In addition, the metallic nature of BaCoF3 and BaIrF3 is reinforced by the density-of-states (DOS) study, where Co and F atoms contribute significantly to the total DOS in the valence band in the case of BaCoF3, while that of BaIrF3 is predominated by the Ba and F atoms. The computed values of ε1(0) for BaCoF3 and BaIrF3 are approximately 30 and 19, respectively, which are in line with Penn’s model. The researched materials are confirmed to be strong contenders for optoelectronics by the lack of absorption in the visible range. For their potential use in thermoelectric device applications, thermoelectric parameters such as temperature-dependent Seebeck coefficient, specific heat capacity, thermal conductivity, power factor, and figure of merit are also investigated, which show that these materials are thermally stable and promising for applications in thermoelectric devices.

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Elastic and optoelectronic properties of RbMF3 (M=Zn, Cd, Hg): A mBJ density functional calculation

Cited by 52 publications

References 40 publications

High Valent Mercury Fluoride Ions

High Valent Mercury Fluoride Ions

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

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Elastic and optoelectronic properties of RbMF3 (M=Zn, Cd, Hg): A mBJ density functional calculation

Cited by 52 publications

References 40 publications

High Valent Mercury Fluoride Ions

High Valent Mercury Fluoride Ions

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

Contact Info

Product

Resources

About

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications