International Journal of Modern Physics B, Journal Year: 2024, Volume and Issue: unknown

Published: May 14, 2024

In this work, we delve into the investigation of structural, electronic, and optical properties Ba 2 NbBiS 6 TaSbS chalcogenide-based double perovskites, which are structured in cubic space group [Formula: see text] form. We have performed first-principles calculations using density functional theory (DFT) to study above properties. The electronic band structure states compound been investigated, their results show that exhibit a semiconducting nature with an indirect energy gap 1.680[Formula: text]eV 1.529[Formula: text]eV, respectively. Furthermore, was conducted on compounds throughout range spanning from 0[Formula: 55[Formula: text]eV. This focused many parameters, including dielectric functions, reflectivity, refractive index, extinction coefficient, conductivity, electron loss. data obtained reveals all demonstrate isotropy polarization. it has noted our absorption inside ultraviolet (UV) region. Consequently, these materials hold promise as potential candidates for various applications, such UV photodetectors, light emitters, power electronics. is primarily attributed inherent limits presence prominent peaks spectral range. brief, chemical mutation techniques employed manipulate characteristics double-sulfide perovskites develop durable environmentally friendly perovskite suitable solar purposes.

Language: Английский