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In this work, a novel lead-free double perovskite compound, Rb2AgIrBr6, is examined through first-principles calculations based on density functional theory (DFT), using the GGA–PBE approximation within the Quantum ESPRESSO framework. Structural optimization confirms the stability of the material in its cubic phase, with key geometric parameters accurately determined. Electronic structure analysis reveals a direct band gap of 0.6 eV, while the optical band gap, estimated via the Tauc plot method, is found to be approximately 0.89 eV indicating strong absorption in the near-infrared region and potential for low-energy optoelectronic applications. A comprehensive set of optical properties, including the absorption coefficient, extinction coefficient, refractive index, reflectivity, and energy loss function, is also evaluated. The results highlight Rb2AgIrBr6 as a promising material for use in visible and ultraviolet optoelectronic devices, as well as in tandem solar cells requiring narrow-band-gap absorbers.

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Ab Initio Study of the Structural and Optoelectronic Properties of Rb \(_2\) AgIrBr \(_6\) Insights from DFT Calculations

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  • 发表日期：

    2026年

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  • F. Z. El Marraghi,
  • M. Boutahir

摘要

In this work, a novel lead-free double perovskite compound, Rb2AgIrBr6, is examined through first-principles calculations based on density functional theory (DFT), using the GGA–PBE approximation within the Quantum ESPRESSO framework. Structural optimization confirms the stability of the material in its cubic phase, with key geometric parameters accurately determined. Electronic structure analysis reveals a direct band gap of 0.6 eV, while the optical band gap, estimated via the Tauc plot method, is found to be approximately 0.89 eV indicating strong absorption in the near-infrared region and potential for low-energy optoelectronic applications. A comprehensive set of optical properties, including the absorption coefficient, extinction coefficient, refractive index, reflectivity, and energy loss function, is also evaluated. The results highlight Rb2AgIrBr6 as a promising material for use in visible and ultraviolet optoelectronic devices, as well as in tandem solar cells requiring narrow-band-gap absorbers.