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<p>Double perovskite oxides are promising materials for photocatalytic and advanced optoelectronic applications. A density functional theory (DFT)–based approach is employed to investigate the structural, electronic, photocatalytic, optical, and elastic properties of double perovskites (DPs) X<sub>2</sub>LaTlO<sub>6</sub> (X = Hf, Ti). The results reveal that both Hf<sub>2</sub>LaTlO<sub>6</sub> and Ti<sub>2</sub>LaTlO<sub>6</sub> retain their cubic crystal structures. An analysis of the mechanical properties indicates that both compounds are ductile, mechanically stable, and exhibit anisotropic behavior. The band structure (BS) and density of states (DOS) analyses confirm the semiconducting nature of Hf<sub>2</sub>LaTlO<sub>6</sub> and Ti<sub>2</sub>LaTlO<sub>6</sub>. The calculated band gap (E<sub>g</sub>) values are 2.59&#xa0;eV for Hf<sub>2</sub>LaTlO<sub>6</sub> and 1.07&#xa0;eV for Ti<sub>2</sub>LaTlO<sub>6</sub>. Charge density analysis suggests that the metal–oxygen bonds are predominantly ionic in nature. The optical properties of both compounds were also examined; the static refractive index n(ω) values are found to be 2.22 and 2.23 for Hf<sub>2</sub>LaTlO<sub>6</sub> and Ti<sub>2</sub>LaTlO<sub>6</sub>, respectively. The maximum optical conductivity σ(ω) occurs at 12.01&#xa0;eV for Hf<sub>2</sub>LaTlO<sub>6</sub> and 8.94&#xa0;eV for Ti<sub>2</sub>LaTlO<sub>6</sub>, indicating their suitability for ultraviolet (UV) applications. Furthermore, photocatalytic analysis demonstrates a high potential for water reduction reactions. Overall, the present study suggests that these compounds are promising candidates for optoelectronic and UV-based applications.</p>

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First-principles study of structural, AIMD, population analysis, electronic, optical, and photocatalytic properties of X2LaTlO6 (X = Hf, Ti) double perovskites

  • 期刊论文

  • 发表日期：

    2026年4月28日

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  • Sahar Abdalla,
  • Iftikhar Ahmed,
  • Amina Gilani,
  • Mansour H. Almatarneh,
  • Calvyn T. Howells,
  • Muhammad Asim Kamran

摘要

Double perovskite oxides are promising materials for photocatalytic and advanced optoelectronic applications. A density functional theory (DFT)–based approach is employed to investigate the structural, electronic, photocatalytic, optical, and elastic properties of double perovskites (DPs) X2LaTlO6 (X = Hf, Ti). The results reveal that both Hf2LaTlO6 and Ti2LaTlO6 retain their cubic crystal structures. An analysis of the mechanical properties indicates that both compounds are ductile, mechanically stable, and exhibit anisotropic behavior. The band structure (BS) and density of states (DOS) analyses confirm the semiconducting nature of Hf2LaTlO6 and Ti2LaTlO6. The calculated band gap (Eg) values are 2.59 eV for Hf2LaTlO6 and 1.07 eV for Ti2LaTlO6. Charge density analysis suggests that the metal–oxygen bonds are predominantly ionic in nature. The optical properties of both compounds were also examined; the static refractive index n(ω) values are found to be 2.22 and 2.23 for Hf2LaTlO6 and Ti2LaTlO6, respectively. The maximum optical conductivity σ(ω) occurs at 12.01 eV for Hf2LaTlO6 and 8.94 eV for Ti2LaTlO6, indicating their suitability for ultraviolet (UV) applications. Furthermore, photocatalytic analysis demonstrates a high potential for water reduction reactions. Overall, the present study suggests that these compounds are promising candidates for optoelectronic and UV-based applications.