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<p>Cesium based double perovskites are important for their tunable optoelectronic attributes, magnetic ability, stability, and lead-free composition, making them promising materials for sustainable photovoltaic and spintronic applications. We have examined in detail the physical characteristics of the cubic Cs<sub>2</sub>LiMoBr<sub>6</sub> double perovskite. The structural stable phase is verified through the structural stability parameters. Furthermore, information about the interaction of material with electromagnetic radiation is revealed by the optical properties. The optical characteristics predict their peak response in the UV range. A direct bandgap has been measured with a spin-up of 2.25&#xa0;eV and a spin-down of 3.56&#xa0;eV. Based on the magnetic moments of 3.00173 µB, Cs<sub>2</sub>LiMoBr<sub>6</sub> is a promising material for use in spintronic devices. The transport traits are also assessed, presenting large ZT values at high temperatures for spin-up and large ZT at low temperatures for spin-dn. Based on the aforementioned characteristics, Cs<sub>2</sub>LiMoBr<sub>6</sub> is a reasonable choice for optoelectronic, thermoelectric and spintronic applications.</p>

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Spin-Polarized DFT Based Investigation of Cs2LiMoBr6: A Promising Candidate for Spintronics, Optoelectronics and Sustainable Energy Systems

  • 期刊论文

  • 发表日期：

    2026年1月23日

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  • Abdullah Javed,
  • Quratul Ain,
  • Abhinav Kumar,
  • Lilia El Amraoui,
  • Kais Ouni,
  • S. E. Shcheklein,
  • Ankit Dilipkumar Oza,
  • Junaid Munir

摘要

Cesium based double perovskites are important for their tunable optoelectronic attributes, magnetic ability, stability, and lead-free composition, making them promising materials for sustainable photovoltaic and spintronic applications. We have examined in detail the physical characteristics of the cubic Cs2LiMoBr6 double perovskite. The structural stable phase is verified through the structural stability parameters. Furthermore, information about the interaction of material with electromagnetic radiation is revealed by the optical properties. The optical characteristics predict their peak response in the UV range. A direct bandgap has been measured with a spin-up of 2.25 eV and a spin-down of 3.56 eV. Based on the magnetic moments of 3.00173 µB, Cs2LiMoBr6 is a promising material for use in spintronic devices. The transport traits are also assessed, presenting large ZT values at high temperatures for spin-up and large ZT at low temperatures for spin-dn. Based on the aforementioned characteristics, Cs2LiMoBr6 is a reasonable choice for optoelectronic, thermoelectric and spintronic applications.