Optical and electronic properties of double perovskite Ba2ScSbO6

Abstract

Abstract. Ba2ScSbO6 (BSS) has been synthesized in polycrystalline form by solid state reaction at 1400 ˚C for 72 Hrs. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal structure is cubic, space group Fm-3m (No. 225) with the lattice parameter, a = 8.230 Ǻ. Optical bandgap of the present system has been calculated using the UV-Vis Spectroscopy and Kubelka-Munk (KM) function, it's value being 4.2eV. A detailed study of the electronic properties has also been carried out using the Full-Potential Linear Augmented Plane Wave (FPLAPW) as implemented in WIEN2k. BSS is found to be a large band-gap insulator with potential technological applications, such as dielectric resonators and filers in microwave applications.

Optoelectronic and thermoelectric characteristics of lead-free halide based double perovskites Rb2GaInX6 (X = Cl, Br, I) for solar cell applications

“…A rising value in real part of the dielectric constant is noticed while moving from Cl to I, which is 3.29 to 5.10. This increase in value is in accordance with Penn's model [19].…”

“…The computation of partial density of states, and total density of states provide useful information about optoelectronic features of Rb 2 GaInX 6 (X=Cl, Br, I) [19]. The consequences indicates that the three compositions Rb 2 GaInCl 6 , Rb 2 GaInBr 6 , Rb 2 GaInI 6 have indirect bandgap values of 2.20 eV, 1.55 eV, 0.90 eV respectively (shown in figure 4).…”

The Pressure‐Induced Structural Stability, Mechanical, and Optoelectronic Properties of Pb2ScTaO6 Perovskite: a Density Functional Theory Study

“…These materials have been the subject of extensive investigations aimed at understanding their electronic structure and phase transitions across a wide temperature range. [24][25][26][27][28][29][30][31] M. Ben-nana, M. Agouri, A. The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/pssb.202300547.…”

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

“…Hnamte et al explored the optoelectronic and electronic features of Ba 2 VMoO 6 using DFT calculations and found that the material possesses a semi‐metal feature and can be employed in optoelectronic devices 19 . Ray et al theoretically investigated Ba 2 ScSbO 6 compounds for their optoelectronic characteristics and predicted that it has a large E g (4.23 eV) and could be employed for filtering of microwaves and dielectric resonators 20 9‐14 …”

“…19 Ray et al theoretically investigated Ba 2 ScSbO 6 compounds for their optoelectronic characteristics and predicted that it has a large E g (4.23 eV) and could be employed for filtering of microwaves and dielectric resonators. 20 The above literature survey reveals that the investigations of strontium-based DPOs have got considerable researchers interest owing to their extraordinary properties. [9][10][11][12][13][14] In the present study elastic, optical, TE, and electronic characteristics of strontium-based double perovskite oxides Sr 2 XNbO 6 (X = La, Lu) are calculated within the FP-LAPW method based on WIEN2K software.…”