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<p>This study investigates the design of Br-based cubic CsXBr<sub>3</sub> (X = Ge, Sn, Pb) heterostructures perovskite solar cells (PSCs) through DFT and SCAPS-1D. The structural, and electronic properties of CsXBr<sub>3</sub> are exploring optimized lattice parameters ranging from 5.84 to 6.55&#xa0;Å, and direct band gaps between 1.44 and 2.32&#xa0;eV. The CsGeBr<sub>3</sub> and CsSnBr<sub>3</sub> demonstrate eminence optical activity, with CsGeBr<sub>3</sub> figuring the highest dielectric constant (ε<sub>r</sub>(ω) = 5.72), enhancing charge separation, although defect-related losses limit its performance. Finding specifies the equilibrium lattice constants increase with atomic radii of X-site cations. The electronic properties highlight the excellent performance of Sn-5p orbitals over Ge-4p and Pb-6p orbitals, consistent with theoretical predictions. Optical analysis reveals strong UV absorption in CsSnBr<sub>3</sub> and CsGeBr<sub>3</sub>, with refractive indices ranging from 0.8 to 2.90. with The CsSnBr<sub>3</sub> offers stronger absorption and a narrower bandgap to exhibits a promising PCE of 18.36% with stability less than optimal. Net Carrier Profile Analysis (NPA) identifies key carrier dynamics and recombination processes, reinforcing the competitiveness of bromide-based perovskites as lead-reduced materials for photovoltaics (PVs). The SCAPS-1D simulations optimize PSC design, with the best performance achieved in the ITO/Cu<sub>2</sub>O/CsPbBr<sub>3</sub>/WO<sub>3</sub>/Ag configuration, yielding V<sub>OC</sub> = 1.63&#xa0;V, J<sub>SC</sub> = 17.77&#xa0;mA/cm<sup>2</sup>, FF = 81.30%, and PCE = 19.50%. These findings validate the strong light absorption characteristics and theoretical potential of CsXBr<sub>3</sub> for efficient PV applications, aligning with prior experimental trends in optical behaviour.</p>

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Study of Structural and Optoelectronic Properties of Cubic CsXBr3 (X = Ge, Sn and Pb) Perovskite for Photovoltaic Devices Efficiency with 19.50%

  • 期刊论文

  • 发表日期：

    2025年6月13日

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  • Mirli Ngomle,
  • Dipankar Gogoi,
  • P. K. Swain

摘要

This study investigates the design of Br-based cubic CsXBr3 (X = Ge, Sn, Pb) heterostructures perovskite solar cells (PSCs) through DFT and SCAPS-1D. The structural, and electronic properties of CsXBr3 are exploring optimized lattice parameters ranging from 5.84 to 6.55 Å, and direct band gaps between 1.44 and 2.32 eV. The CsGeBr3 and CsSnBr3 demonstrate eminence optical activity, with CsGeBr3 figuring the highest dielectric constant (εr(ω) = 5.72), enhancing charge separation, although defect-related losses limit its performance. Finding specifies the equilibrium lattice constants increase with atomic radii of X-site cations. The electronic properties highlight the excellent performance of Sn-5p orbitals over Ge-4p and Pb-6p orbitals, consistent with theoretical predictions. Optical analysis reveals strong UV absorption in CsSnBr3 and CsGeBr3, with refractive indices ranging from 0.8 to 2.90. with The CsSnBr3 offers stronger absorption and a narrower bandgap to exhibits a promising PCE of 18.36% with stability less than optimal. Net Carrier Profile Analysis (NPA) identifies key carrier dynamics and recombination processes, reinforcing the competitiveness of bromide-based perovskites as lead-reduced materials for photovoltaics (PVs). The SCAPS-1D simulations optimize PSC design, with the best performance achieved in the ITO/Cu2O/CsPbBr3/WO3/Ag configuration, yielding VOC = 1.63 V, JSC = 17.77 mA/cm2, FF = 81.30%, and PCE = 19.50%. These findings validate the strong light absorption characteristics and theoretical potential of CsXBr3 for efficient PV applications, aligning with prior experimental trends in optical behaviour.