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<p>This study investigates the structural, dynamical, electronic, optical, elastic, and magnetic properties of cubic double perovskites X<sub>2</sub>CeBiO<sub>6</sub> (X = Sr or Ba) using first-principles calculations. Structurally, both compounds are thermodynamically stable, with optimized lattice parameters of 8.821&#xa0;Å for Sr<sub>2</sub>CeBiO<sub>6</sub> and 8.906&#xa0;Å for Ba<sub>2</sub>CeBiO<sub>6</sub>, consistent with the larger ionic radius of Ba. Phonon dispersion confirms dynamical stability through the absence of imaginary frequencies. Electronically, both materials are indirect band gap semiconductors with gaps of 2.39&#xa0;eV (Sr) and 2.34&#xa0;eV (Ba), with Ce-4f states contributing to the conduction band and O-2p/Bi-6p dominating the valence band. Optically, strong UV absorption is observed, peaking at 95.05 (9.52&#xa0;eV) for Sr<sub>2</sub>CeBiO<sub>6</sub> and 90.75 (9.40&#xa0;eV) for Ba<sub>2</sub>CeBiO<sub>6</sub>, suggesting potential for photodetectors and solar cells, alongside favorable reflectivity and refractive index for nonlinear optical applications. Mechanically, both compounds meet Born stability criteria with bulk moduli of 94.63 GPa (Sr) and 92.81 GPa (Ba), indicating good mechanical strength. Thermally, Debye temperatures of 371.26&#xa0;K (Sr) and 396.58&#xa0;K (Ba) suggest reasonable thermal conductivity and stability, with Ba showing slightly better acoustic properties. Magnetically, weak ferromagnetism is indicated by total magnetic moments of 1.0104&#xa0;μB (Sr) and 1.0335&#xa0;μB (Ba), primarily due to Ce. In summary, X<sub>2</sub>CeBiO<sub>6</sub> (X = Sr, Ba) are stable semiconductors with strong UV absorption, moderate magnetism, and robust elasticity, offering promise for applications in optoelectronics.</p>

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First-principles study of Sr2CeBiO6 and Ba2CeBiO6 double perovskites for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年8月30日

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  • Amir Ullah,
  • Soufyane Belhachi,
  • Wafa Mohammed Almalki,
  • Amani H. Alfaifi,
  • Nasir Rahman,
  • Mudasser Husain,
  • Khamael M. Abualnaja,
  • Eman Almutib,
  • Mohamed Hussien,
  • Vineet Tirth,
  • Ahmed Azzouz-Rached,
  • Hamza Rekab-Djabri,
  • Rashid Ahmad

摘要

This study investigates the structural, dynamical, electronic, optical, elastic, and magnetic properties of cubic double perovskites X2CeBiO6 (X = Sr or Ba) using first-principles calculations. Structurally, both compounds are thermodynamically stable, with optimized lattice parameters of 8.821 Å for Sr2CeBiO6 and 8.906 Å for Ba2CeBiO6, consistent with the larger ionic radius of Ba. Phonon dispersion confirms dynamical stability through the absence of imaginary frequencies. Electronically, both materials are indirect band gap semiconductors with gaps of 2.39 eV (Sr) and 2.34 eV (Ba), with Ce-4f states contributing to the conduction band and O-2p/Bi-6p dominating the valence band. Optically, strong UV absorption is observed, peaking at 95.05 (9.52 eV) for Sr2CeBiO6 and 90.75 (9.40 eV) for Ba2CeBiO6, suggesting potential for photodetectors and solar cells, alongside favorable reflectivity and refractive index for nonlinear optical applications. Mechanically, both compounds meet Born stability criteria with bulk moduli of 94.63 GPa (Sr) and 92.81 GPa (Ba), indicating good mechanical strength. Thermally, Debye temperatures of 371.26 K (Sr) and 396.58 K (Ba) suggest reasonable thermal conductivity and stability, with Ba showing slightly better acoustic properties. Magnetically, weak ferromagnetism is indicated by total magnetic moments of 1.0104 μB (Sr) and 1.0335 μB (Ba), primarily due to Ce. In summary, X2CeBiO6 (X = Sr, Ba) are stable semiconductors with strong UV absorption, moderate magnetism, and robust elasticity, offering promise for applications in optoelectronics.