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<p>This work presents a comparative investigation of the structural, mechanical, electronic, and optical and photocatalytic properties of Ca<sub>2</sub>GeTiO<sub>6</sub> using two configurations: the Ti-corner and Ge-corner models, with special attention to B-site ordering effects. Although both models exhibit nearly identical structural parameters, a detailed mechanical analysis covering elastic constants, bulk and shear moduli, elastic anisotropy, and brittleness reveals enhanced mechanical stability for the Ge-corner configuration. Electronic band-structure calculations confirm an indirect semiconducting nature in both cases. However, the Ge-corner model shows a wider bandgap of 2.37&#xa0;eV compared with 2.04&#xa0;eV for the Ti-corner model, highlighting the impact of B-site ordering on electronic behavior. Optical properties were evaluated using the Kramers–Kronig formalism. The dielectric function, absorption coefficient, refractive index, reflectivity, optical bandgap, and energy-loss function were systematically analyzed. Strong ultraviolet absorption in both phases suggests promising potential for UV photonic and photocatalytic applications in advanced materials. Indeed, band edge alignment further indicates suitability for water splitting and selective CO<sub>2</sub> reduction reactions, as an oxide-based material, Ca<sub>2</sub>GeTiO<sub>6</sub> also offers superior environmental stability compared to less stable halide systems, making it a strong candidate for long-term practical applications.</p>

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Structural stability, elastic anisotropy, and optoelectronic properties of Ca2GeTiO6: impact of B-site ordering and potential for UV-driven photocatalytic and optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年7月21日

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  • Abdelali Rhabri,
  • Abdellah El Boukili,
  • Lahcen Boudad,
  • Houda Jebari,
  • Haddou El Ghazi,
  • M’hamed Taibi

摘要

This work presents a comparative investigation of the structural, mechanical, electronic, and optical and photocatalytic properties of Ca2GeTiO6 using two configurations: the Ti-corner and Ge-corner models, with special attention to B-site ordering effects. Although both models exhibit nearly identical structural parameters, a detailed mechanical analysis covering elastic constants, bulk and shear moduli, elastic anisotropy, and brittleness reveals enhanced mechanical stability for the Ge-corner configuration. Electronic band-structure calculations confirm an indirect semiconducting nature in both cases. However, the Ge-corner model shows a wider bandgap of 2.37 eV compared with 2.04 eV for the Ti-corner model, highlighting the impact of B-site ordering on electronic behavior. Optical properties were evaluated using the Kramers–Kronig formalism. The dielectric function, absorption coefficient, refractive index, reflectivity, optical bandgap, and energy-loss function were systematically analyzed. Strong ultraviolet absorption in both phases suggests promising potential for UV photonic and photocatalytic applications in advanced materials. Indeed, band edge alignment further indicates suitability for water splitting and selective CO2 reduction reactions, as an oxide-based material, Ca2GeTiO6 also offers superior environmental stability compared to less stable halide systems, making it a strong candidate for long-term practical applications.