First-principles investigation of structural, elastic, electronic, thermodynamic,
and optical properties of KBi(3) for optoelectronic applications
#MMPMID41384064
Rabbi MM
; Khatun MA
RSC Adv
2025[Dec]; 15
(57
): 49165-49177
PMID41384064
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KBi(3), a recently explored non-layered cubic compound, offers a distinctive
platform beyond conventional van der Waals-type materials due to its intriguing
physical characteristics. In this study, we conduct a comprehensive
first-principles density functional theory (DFT) investigation of its structural,
elastic, electronic, thermodynamic, and optical properties to establish its
potential for optoelectronic applications. The computed elastic constants satisfy
Born stability criteria, and complementary mechanical indicators-including Pugh's
ratio, Poisson's ratio, and Cauchy pressure-confirm the ductile and mechanically
stable nature of KBi(3). The electronic band structure and density of states
demonstrate metallic behavior with finite states at the Fermi level, accompanied
by anisotropic energy dispersion that reflects variation in carrier effective
mass along different crystallographic directions. Thermodynamic analysis within
the quasi-harmonic Debye model predicts a relatively low Debye temperature,
moderate melting point, and reduced lattice thermal conductivity, suggesting
limited heat transport. Meanwhile, the optical spectra reveal pronounced
reflectivity in the infrared region, a high refractive index, and strong
absorption spanning the visible-ultraviolet range, underscoring the compound's
metallic character and multifunctional optical response. These findings provide
the first detailed theoretical framework for KBi(3) and highlight its promise as
a candidate material for advanced optoelectronic device technologies.
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