The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

Mahmood, Q.; Haq, Bakhtiar Ul; Yaseen, Muhammad; Ramay, Shahid M.; Ashiq, Mohammad; Mahmood, Asif

doi:10.1016/j.ssc.2019.01.011

Cited by 59 publications

(19 citation statements)

References 40 publications

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“…Thermoelectric behaviour of LAO was investigated at ambient pressure because LAO band gap displays an increasing trend with applied pressure. The transport behaviour has been investigated by using BoltzTraP code [32,33]. The variation of Seebeck coefficient, electrical conductivity, thermal conductivity, power factor (S 2 σ) and figure of merit (σS 2 T/K) are shown in figure 5.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Yaseen

Ashfaq

Akhtar

et al. 2020

Mater. Res. Express

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The electronic, optical and thermoelectric properties of LaAlO 3 are studied under different pressure ranges (0-40 GPa) by using the full potential linear augmented plane wave method (FP-LAW). Calculations are done by Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol-GGA) by utilizing Wien 2k code. It was observed that with the increase of pressure band gap increased and the nature of band gap transform from indirect to direct. In Optical properties, optical conductivity, refractive index, absorption coefficient, and dielectric function are calculated at different pressures. Thermoelectric properties have been studied at temperature (150-800 K) and pressure (0-40 GPa) by using Boltz Trap code. At 800 K the values of power factor were 6.831 W K −2 . cm. s and 22.13 W K −2 . cm. s, respectively. Figure of merit was achieved up to 0.6. Results revealed that LaAlO 3 is a suitable candidate for optoelectronic and thermoelectric devices.

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Section: Thermoelectric Propertiesmentioning

confidence: 99%

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Yaseen

Ashfaq

Akhtar

et al. 2020

Mater. Res. Express

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“…Furthermore, the interband transition were better than the intraband transition in the large band gap semiconductor. In former ones, there are transitions from the valence band to the conduction band, deep state, and shallow state transition [54]. Using ε i extrapolation at the plateau region to the Y axis was useful in extracting the ε i of the PEO and 4 and 8 wt.% of PEO/CaTiO 3 nanocomposite samples.…”

Section: Optical Dielectric Propertiesmentioning

confidence: 99%

Section: Optical Dielectric Propertiesmentioning

confidence: 99%

Characteristics of PEO Incorporated with CaTiO3 Nanoparticles: Structural and Optical Properties

et al. 2021

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In this research, direct band gap polymer composites with amorphous phase, which are imperative for optoelectronic devices applications were synthesized. The solution cast technique was used to produce polyethylene oxide (PEO)/calcium titanate (CaTiO3) nanocomposite (NC) films. The X-ray diffraction (XRD) confirms the growth of amorphous nature within PEO with CaTiO3 addition. The optical band gaps of pure PEO and PEO/CaTiO3 NC films were calculated using analysis of ultraviolet–visible (UV-Vis) spectra. The change in absorption edge toward lower photon energy is evidence of polymer modification. The dispersion behavior of the refractive index of PEO was manipulated to a higher wavelength upon doping with CaTiO3. Upon adding CaTiO3 to the pure PEO polymer, the dielectric constant and refractive index were considerably modified. The band gap shifts from 4.90 eV to 4.19 eV for the PEO incorporated with an optimum portion of 8 wt. % of CaTiO3. The types of the electronic transition in composite samples were specified, based on the Taucs model and the optical dielectric loss. The alteration of UV/Vis absorption spectra of the NC film was considered a suitable candidate to be applied in nanotechnology-based devices. The spherulites ascribed to the crystalline phase were distinguished through the optical microscopy (OM) study.

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“…Due to its diverse uses in solar cells, light‐emitting devices, memory storage devices, transistors, catalysis, and superconductors, the technological relevance of DPO compounds have been investigated 5‐7 . DPO are also helpful in thermoelectric generators, thermocouples, thermoelectric coolers, and temperature sensors, for satellites or space stations due to their great thermal competency 8 . Many researchers have used first‐principles calculations to examine the double perovskites.…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7] DPO are also helpful in thermoelectric generators, thermocouples, thermoelectric coolers, and temperature sensors, for satellites or space stations due to their great thermal competency. 8 Many researchers have used first-principles calculations to examine the double perovskites. Alo Dutta et al investigated the E g of Sr 2 SmNbO 6 experimentally and theoretically and revealed that E g for Sr 2 SmNbO 6 is 3.42 and 3.2 eV, correspondingly.…”

Section: Introductionmentioning

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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The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

Cited by 59 publications

References 40 publications

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Characteristics of PEO Incorporated with CaTiO3 Nanoparticles: Structural and Optical Properties

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

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The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

Cited by 59 publications

References 40 publications

Investigation of LaAlO3 pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO3 pervoskite compound for optoelectronic and thermoelectric devices under pressure

Characteristics of PEO Incorporated with CaTiO3 Nanoparticles: Structural and Optical Properties

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

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Product

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About

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

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