Investigating the optical, photosensitivity and photocatalytic properties of double perovskites A2LuTaO6 (A = Ba, Sr): A combined experimental and density functional theory study

Halder, Saswata; Sheikh, Md. Sariful; Maity, Ritwik; Ghosh, Bratin; Sinha, T.P.

doi:10.1016/j.ceramint.2019.05.053

Cited by 22 publications

(18 citation statements)

References 38 publications

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“…The perovskite‐type materials have been of great interest in the photocatalysis and photovoltaics domains. [ 1–3 ] This is due to their wide range of structural and chemical flexibility and their optoelectronic properties. [ 1–6 ] These materials found applications as photocatalysts, photoanodes in dye‐sensitized solar cells, and as light absorbing materials in solar cells.…”

Section: Introductionmentioning

confidence: 99%

“…[ 1–3 ] This is due to their wide range of structural and chemical flexibility and their optoelectronic properties. [ 1–6 ] These materials found applications as photocatalysts, photoanodes in dye‐sensitized solar cells, and as light absorbing materials in solar cells. [ 1,7–11 ] Ba 2 LuTaO 6 is a perovskite material that can be easily synthesized using a low cost method.…”

Section: Introductionmentioning

confidence: 99%

“…[ 1–6 ] These materials found applications as photocatalysts, photoanodes in dye‐sensitized solar cells, and as light absorbing materials in solar cells. [ 1,7–11 ] Ba 2 LuTaO 6 is a perovskite material that can be easily synthesized using a low cost method. [ 1,12 ] However, these materials exhibit a paramagnetic ground state, which is not complicated.…”

Section: Introductionmentioning

confidence: 99%

“…[ 1,7–11 ] Ba 2 LuTaO 6 is a perovskite material that can be easily synthesized using a low cost method. [ 1,12 ] However, these materials exhibit a paramagnetic ground state, which is not complicated. [ 1,13–15 ]…”

Section: Introductionmentioning

confidence: 99%

“…[ 1,12 ] However, these materials exhibit a paramagnetic ground state, which is not complicated. [ 1,13–15 ]…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Berri

Attallah

Bouarissa

et al. 2020

Physica Status Solidi (b)

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Based on the density‐functional theory, the first‐principles spin‐polarized calculations of the electronic structure and thermoelectric characteristics of Ba2LuTa0.75TM0.25O6 are presented. The results show that Ba2LuTa0.75(Co and Cr)0.25O6 materials exhibit a complete half‐metallic (HM) characteristic with a total spin moment of 2.00 and 1.00 μB and an HM flip gap of (Eg↑ = 0.22 eV) and (Eg↓ = 0.51 eV), respectively, whereas Ba2LuTa0.75(Fe and Mn)0.25O6 materials exhibit a metallic behavior. The prediction of HM ferromagnetism with spin polarization makes these materials a good candidate for spintronics applications. Moreover, thermoelectric properties of the materials under focus are examined and discussed using a transport quasi‐classical theory.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…[ 1,12 ] However, these materials exhibit a paramagnetic ground state, which is not complicated. [ 1,13–15 ]…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Berri

Attallah

Bouarissa

et al. 2020

Physica Status Solidi (b)

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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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Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

Aamer,

Rafiq,

Hayat

et al. 2024

Int J of Quantum Chemistry

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This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79 eV at the Γ point, which reduces to 0 eV upon doping with Indium, indicating a transition to metallic characteristics. This change is attributed to the predominant involvement of the d‐orbital of Zn, s‐orbital of Se, and p‐orbitals of Indium in the valence band of ZnSe1−x Inx materials. Conversely, the s‐orbital of Zn predominantly contributes to the conduction band of undoped ZnSe, whereas the d‐orbitals of Indium play a significant role in the conduction band of ZnSe1−x Inx (x = 0%, 12.5%, 25%). Moreover, the study computes other optical parameters, including reflectivity, electron energy loss spectrum, extinction coefficient, refractive index, and absorption coefficient, as functions of photon energy. A notable observation is the considerable rise in the zero‐frequency dielectric constant, ε1(0), which increases from 5.0 in pure ZnSe to 40.0 and 50.0 in Indium‐doped ZnSe, highlighting a significant alteration in electronic properties. Furthermore, optical analyses demonstrate an expansion in the absorption coefficient spectrum, which extends from photon energies of 2.0 eV in pristine ZnSe to begin at 0 eV in Indium‐doped variants, indicating a broadening of the material's capacity to absorb light across a wider spectrum of photon energies. This expansion infers improved light absorption potential, which could be particularly beneficial for the fabrication of light‐emitting modules and solar energy converters. These insights underline the considerable influence that Indium incorporation exerts on the band architecture and optical responses of ZnSe, offering critical directions for the advancement of optoelectronic devices.

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Investigating the optical, photosensitivity and photocatalytic properties of double perovskites A2LuTaO6 (A = Ba, Sr): A combined experimental and density functional theory study

Cited by 22 publications

References 38 publications

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

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

Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

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Investigating the optical, photosensitivity and photocatalytic properties of double perovskites A2LuTaO6 (A = Ba, Sr): A combined experimental and density functional theory study

Cited by 22 publications

References 38 publications

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba2LuTaO6 from Spin‐Polarized Calculations

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba2LuTaO6 from Spin‐Polarized Calculations

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

Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

Contact Info

Product

Resources

About

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

Electronic Structure and Thermoelectric Properties of Co‐, Fe‐, Mn‐, and Cr‐Doped Ba₂LuTaO₆ from Spin‐Polarized Calculations

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