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<p>Solid-state energy storage devices hold significant potential owing to their superior safety features, increased energy density, and minimized packaging needs, positioning them as ideal candidates for extensive energy storage systems. The sustainable development of contemporary infrastructure significantly depends on clean and efficient transportation solutions, with lithium-ion batteries (LIBs) leading this transformative shift. This study investigates the structural, mechanical, electronic, and optical properties of Li<sub>10</sub>GeP<sub>2</sub>Se<sub>12</sub> through first-principles density functional theory (DFT) to assess its potential as a solid electrolyte in Li-metal batteries and supercapacitors. The evaluation of mechanical stability was conducted utilizing the IR-Elast code, resulting in a bulk modulus (B) of 110.5 GPa, a shear modulus (G) of 80.2 GPa, a Young’s modulus (E) of 229.3 GPa, and a Poisson’s ratio (v) of 0.25. The computed Pugh’s ratio (B/G) of 1.09 suggests a moderate level of ductility accompanied by significant mechanical strength. The electronic structure analysis indicates that Li<sub>10</sub>GeP<sub>2</sub>Se<sub>12</sub> functions as a semiconductor, exhibiting a direct band gap of around 2.1&#xa0;eV. This characteristic positions it well for use in optoelectronic and energy storage applications. Calculations of optical properties indicate a significant dielectric constant of ε<sub>1</sub> (0) ≈ 5.1 and a peak refractive index of around 2.2 in the low-energy region. The material demonstrates significant absorption peaks in the ultraviolet range at approximately 9.8&#xa0;eV and marked optical anisotropy across various polarization directions. These properties underscores the promise of Li<sub>10</sub>GeP<sub>2</sub>Se<sub>12</sub> as a versatile material for solid-state lithium batteries and integrated optoelectronic energy devices.</p>

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Recent advancements and challenges in deploying lithium-ion batteries as economical energy storage devices: first-principles calculations of lithium triphoselenium Li10GeP2Se12

  • 期刊论文

  • 发表日期：

    2025年7月5日

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  • Belqees Hassan,
  • Muhammad Irfan,
  • Emad M. Ahmed,
  • Shams A. M. Issa,
  • Hesham M. H. Zakaly

摘要

Solid-state energy storage devices hold significant potential owing to their superior safety features, increased energy density, and minimized packaging needs, positioning them as ideal candidates for extensive energy storage systems. The sustainable development of contemporary infrastructure significantly depends on clean and efficient transportation solutions, with lithium-ion batteries (LIBs) leading this transformative shift. This study investigates the structural, mechanical, electronic, and optical properties of Li10GeP2Se12 through first-principles density functional theory (DFT) to assess its potential as a solid electrolyte in Li-metal batteries and supercapacitors. The evaluation of mechanical stability was conducted utilizing the IR-Elast code, resulting in a bulk modulus (B) of 110.5 GPa, a shear modulus (G) of 80.2 GPa, a Young’s modulus (E) of 229.3 GPa, and a Poisson’s ratio (v) of 0.25. The computed Pugh’s ratio (B/G) of 1.09 suggests a moderate level of ductility accompanied by significant mechanical strength. The electronic structure analysis indicates that Li10GeP2Se12 functions as a semiconductor, exhibiting a direct band gap of around 2.1 eV. This characteristic positions it well for use in optoelectronic and energy storage applications. Calculations of optical properties indicate a significant dielectric constant of ε1 (0) ≈ 5.1 and a peak refractive index of around 2.2 in the low-energy region. The material demonstrates significant absorption peaks in the ultraviolet range at approximately 9.8 eV and marked optical anisotropy across various polarization directions. These properties underscores the promise of Li10GeP2Se12 as a versatile material for solid-state lithium batteries and integrated optoelectronic energy devices.