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<p>This study proposes a first-principles theoretical investigation of the structural, electronic, optical, and photovoltaic characteristics of the compound Ba<sub>3</sub>BiI<sub>3</sub>, a material not previously reported in the literature. Calculations were carried out within the framework of density functional theory (DFT) using three distinct exchange-correlation functionals: GGA-PBE, meta-GGA (RSCAN), and the hybrid HSE03, to ensure the reliability and consistency of the results. The electronic band structure reveals a direct band gap of 1.03 eV, which is well-suited for visible light absorption. The optical response—characterized through the dielectric function, absorption coefficient, reflectivity, optical conductivity, refractive index, and energy loss function—highlights efficient photon–electron interaction across the visible and ultraviolet range. Photovoltaic performance parameters were derived from the electronic and optical data. Notably, the external quantum efficiency (EQE), short-circuit current density (<i>J</i><sub>sc</sub>), open-circuit voltage (<i>V</i><sub>oc</sub>), maximum power (<i>P</i><sub>max</sub>), and current–voltage (<i>I</i>–<i>V</i>) characteristic were modeled. A significant <i>J</i><sub>sc</sub> value of 26.68&#xa0;mA cm<sup>–2</sup> was estimated for a 600 nm active layer, with a progressive increase to 34.07&#xa0;mA&#xa0;cm<sup>–2</sup> at 1000&#xa0;nm. These findings position Ba<sub>3</sub>BiI<sub>3</sub> as a strong theoretical candidate for non-toxic, lead-free photovoltaic technologies and warrant further experimental validation.</p>

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Theoretical insights into the structural, electronic, optical and photovoltaic behavior of the novel halide Ba3BiI3

  • 期刊论文

  • 发表日期：

    2026年7月24日

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  • Mohamed El Bouanounou,
  • Nour El Haq El Macouti,
  • Abdelmajid Assila,
  • El-Kebir Hlil,
  • Yahia Boughaleb,
  • Abdelowahed Hajjaji,
  • Said Laasri

摘要

This study proposes a first-principles theoretical investigation of the structural, electronic, optical, and photovoltaic characteristics of the compound Ba3BiI3, a material not previously reported in the literature. Calculations were carried out within the framework of density functional theory (DFT) using three distinct exchange-correlation functionals: GGA-PBE, meta-GGA (RSCAN), and the hybrid HSE03, to ensure the reliability and consistency of the results. The electronic band structure reveals a direct band gap of 1.03 eV, which is well-suited for visible light absorption. The optical response—characterized through the dielectric function, absorption coefficient, reflectivity, optical conductivity, refractive index, and energy loss function—highlights efficient photon–electron interaction across the visible and ultraviolet range. Photovoltaic performance parameters were derived from the electronic and optical data. Notably, the external quantum efficiency (EQE), short-circuit current density (Jsc), open-circuit voltage (Voc), maximum power (Pmax), and current–voltage (I–V) characteristic were modeled. A significant Jsc value of 26.68 mA cm–2 was estimated for a 600 nm active layer, with a progressive increase to 34.07 mA cm–2 at 1000 nm. These findings position Ba3BiI3 as a strong theoretical candidate for non-toxic, lead-free photovoltaic technologies and warrant further experimental validation.