First principal investigations to explore the half-metallicity, structural, mechanical, and optoelectronic properties of sodium-based fluoroperovskites NaYF3 (Y = Sc and Ti) for applications in spintronics and optoelectronics

Ullah, Saeed; Gul, Uzma; Tariq, Saad; Ullah, Riaz; Rahman, Nasir; Ali, Essam A.; Husain, Mudasser; Abbas, Munawar; Ullah, Hafeez; Khan, Azim

doi:10.1016/j.inoche.2024.112369

Cited by 2 publications

(1 citation statement)

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“…In contrast to the silicon-based technologies, they have recently sparked a great deal of interest from the scientific community possibly due to their superior solar cell applications [2][3][4]. Furthermore, they exhibit exceptional optoelectronic characteristics, like the prolonged charge carrier's diffusion, tunability of bandgaps, a lower recombination rate, excellent carrier mobility, large absorption coefficient, and high dielectric tensor, which enhance their suitability for applications in a variety of devices such as solar cells, LEDs, photovoltaic, and solar to power energy conversion systems [5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Investigation of AGeO3 (A = Mg, Cd) Perovskites: Structural, Elastic, and Optoelectronic Properties

Ullah,

Rahman,

Ullah

et al. 2024

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Herein, we investigated the physical properties of AGeO3 (A = Mg, Cd) using the WIEN2k package within the framework of density functional theory. The structural analysis indicated their stability confirming that these perovskites crystalize in the cubic crystal structure with space group pm-3m (#221). Employing the Poisson’s ratio and Pugh criterion, it was noticed that CdGeO3 exhibits ductile behavior, while MgGeO3 is brittle. The electronic properties were assessed through the computation of band profiles and the density of states. Our mBJ calculations unveiled the semiconducting nature with indirect bandgaps (M– Γ) of 3.2 and 2.3 eV for MGeO3 and CdGeO3, respectively. Furthermore, the outcomes concerning the total and partial density of states validated the degree of electrons localization within specific bands. The optical behavior of title compounds was investigated through the computation of complex dielectric function, absorption coefficient, extinction coefficient, refractive index, optical conductivity, reflectivity, and the energy loss function for the energy spectrum spanning from 0 to 40 eV. Our findings indicate the encouraging prospects of studied compounds for use in optoelectronic devices.

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