A first principles study of electronic and optical properties of the polar quaternary chalcogenides β-A2Hg3Ge2S8(A=K and Rb)

Azam, Sikander; Khan, Saleem Ayaz

doi:10.1016/j.mssp.2015.02.042

Cited by 16 publications

(4 citation statements)

References 15 publications

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“…Intra-band and inter-band transitions play a significant role in this complicated function. Inter-band contributions are significant for metals 34 and can be divided into two types: direct transitions and indirect transitions. We disregard indirect inter-band transitions owing to their modest contribution to ε ( ω ) and their phonon-scattering character.…”

Section: Resultsmentioning

confidence: 99%

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

et al. 2022

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Section: Resultsmentioning

confidence: 99%

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

et al. 2022

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“…Inter and Intra‐band transitions are the most familiar way to define these features in terms of materials BS 32 . The optical characteristics of solids are studied by defining their dielectric functions ε 1 ( ω ) and ε 2 ( ω ) 33,34 . The real part is a measurement of a material's polarization potential.…”

Section: Resultsmentioning

confidence: 99%

“…32 The optical characteristics of solids are studied by defining their dielectric functions ε 1 (ω) and ε 2 (ω). 33,34 The real part is a measurement of a material's polarization potential. Kronig expression is implemented to compute the ε 1 (ω) of the dielectric function.…”

Section: Optical Propertiesmentioning

confidence: 99%

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Hanif

Aldaghfag

Aziz

et al. 2022

Intl J of Energy Research

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Summary The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides (DPOs) have been examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric (TE), and optical characteristics are computed by utilizing the full‐potential linearized augmented plane wave method (FP‐LAPW). It is probed that Sr2LaNbO6 and Sr2LuNbO6 are semiconductors with direct band gap (Eg) of 4.02 and 3.7 eV, respectively at theΓ symmetry points. To ensure the structure's stability, the Goldschmidt tolerance factor (τ) and the enthalpy of formation energy (∆E) are determined. Shear modulus (G), poisson's ratio (χ), elastic coefficient (Cij), anisotropy (A), bulk moduli (B), young's modulus (Y), and pughratio (B/G) are computed. Furthermore, thermoelectric (TE) features such as seebeck coefficient (S), figure of merit (ZT), electrical conductivity (σ), power factor (PF), and thermal conductivity (K) are determined by using BoltzTrap code. The estimated values of ZT reveal that Sr2LuNbO6 is a more promising material for TE applications. Optical characteristics such as absorption coefficient α(ω), dielectric constant ε(ω), optical conductivity σ(ω), refractive index n(ω), and reflectivity R(ω) are also calculated. Computation indicated that Sr2XNbO6 (X = La, Lu) are promising materials for TE and optoelectronics applications in the UV region.

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“…A variety of factors can be recycled to assess the material's ductility or brittleness. (C 11 − C 44 ) is the compound's ductility, while Cauchy's pressure is the difference between C 11 and C 44 [38]. If C 11 − C 44 has a positive value, the compounds will be ductile, and if it is negative, the compounds will be brittle.…”

Section: Elastic Propertiesmentioning

confidence: 99%

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

et al. 2023

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This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF3 (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation of state and discovered that the compounds AlNF3 and AlPF3 are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke–Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF3 and AlPF3 are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the band gap energy of the aforementioned compounds. These compounds absorb a significant amount of energy at high levels. At low energy levels, the compound AlNF3 is transparent to incoming photons, whereas the compound AlPF3 is somewhat opaque. The examination of the visual details led us to the deduction that the compounds AlNF3 and AlPF3 may be used in making ultraviolet devices based on high frequency. This computational effort is being made for the first time in order to investigate the aforementioned properties of these chemicals, which have yet to be confirmed experimentally.

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A first principles study of electronic and optical properties of the polar quaternary chalcogenides β-A2Hg3Ge2S8(A=K and Rb)

Cited by 16 publications

References 15 publications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

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A first principles study of electronic and optical properties of the polar quaternary chalcogenides β-A2Hg3Ge2S8(A=K and Rb)

Cited by 16 publications

References 15 publications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

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First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

Theoretical investigation of physical properties of Sr ₂ XNbO ₆ (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications