Analysis of optical, structural, thermodynamics and electronic properties of silicon tetrafluoride using first-principles analysis under different hydrostatic pressure and composition

Abstract This study employs first-principles calculations to explore the optical, structural, thermodynamic, and electronic properties of silicon tetrafluoride ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi mathvariant="italic">Si</mml:mi> <mml:msub> <mml:mrow> <mml:mi>F</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> </mml:math> ) under varying hydrostatic pressures and compositions. Detailed band structure and binding energy analyses confirm the material’s stability across pressures ranging from 0 GPa to 20 GPa. Compositional variations, achieved by adjusting hydrogen and fluorine ratios (0:1, 0.25:0.75, 0.5:0.5, 0.75:0.25, and 1:0), significantly impact structural compactness, energy band gaps, and dielectric constants. At a pressure of 21 GPa, the material transitions to metallic behavior and becomes unstable. Optical properties, including refractive indices and plasmon energy, are assessed within the 0–20 eV energy range, demonstrating <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mi>F</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>4</mml:mn> </mml:mrow> </mml:msub> </mml:math> ‘s potential for advanced optoelectronic applications. Phonon and binding energy stability analyses affirm the compound’s structural and dynamic robustness. This work highlights the semiconductor novelty of silicon tetrafluoride, showcasing its tunable properties for next-generation semiconductor devices. These findings enhance the understanding of silicon-based materials for future technological applications in optoelectronics, thermoelectrics, and pressure sensing.