First-Principles Study of Cubic CsSrF₃: Effects of Li Doping on Structural, Electronic and Optical Properties
DOI:
https://doi.org/10.64060/jestt.v2i2.5Keywords:
Bandgap Engineering, CASTEP, DFT, Elastic Properties, First principle, Fluoro-Perovskite, Li-dopedAbstract
In this work, the structural, electronic, optical, and elastic properties of cubic fluoro-perovskite CsSrF₃ and its lithium-doped derivatives (Cs₁₋ₓLiₓSrF₃, x = 0–1) are systematically investigated using first-principles density functional theory (DFT) calculations utilizing the generalized gradient approximation using the Perdew–Burke–Ernzerhof (GGA-PBE) functional. To evaluate the structural stability, the total energy is fitted to the Birch–Murnaghan equation of state, resulting in equilibrium lattice constants of 5.000 Å for Pristine CsSrF₃ and 5.076 Å for the doped composition (x = 1). The electronic band structure study shows that Pristine CsSrF₃ has an indirect bandgap of 5.543 eV, which gradually narrows to 4.011 eV with full lithium substitution. Li-induced changes in electronic states close to the Fermi level are responsible for this trend. The valence and conduction bands are primarily controlled by the F-p and Sr-s orbitals, respectively, according to Density of States (DOS) studies. Optical properties demonstrate higher tunability with the doping of lithium, the refractive index varies between 1.78 and 1.40 eV, and the reflectivity decreases from 0.27 eV to 0.10 eV. These characteristics indicate considerable amounts of potential for photovoltaic and UV applications. Mechanical investigation shows anisotropic and ductile behaviour, with predicted bulk modulus values ranging from −9.890 GPa (Pristine) to −17.311 GPa (x = 1), demonstrating a softening effect with increased Li concentration. Ultimately, the findings highlight the potential of Pristine CsSrF₃ and its Li-doped concentrations for the implementation into energy-harvesting and next-generation optoelectronic systems.
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