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<p>Molybdenum trioxide (MoO<sub>3</sub>) is a promising inorganic hole-transport layer (HTL) for perovskite solar cells (PSCs) due to its wide bandgap and favorable energy-level alignment. However, pristine MoO<sub>3</sub> exhibits a high defect density, oxygen vacancies, and limited conductivity, which constrain device efficiency and stability. To address these limitations, La dopant is introduced into the MoO<sub>3</sub> HTL via a solution-processed route and systematically evaluated. Structural analysis confirmed the orthorhombic <i>α</i>-MoO<sub>3</sub> phase, with La<sup>3+</sup> substitution at Mo<sup>6+</sup> sites inducing lattice relaxation and defect compensation. An optimal doping concentration of 3&#xa0;mol% enhanced crystallinity, reduced dislocation density, and suppressed mid-gap states, while UV–Vis spectroscopy revealed a bandgap widening to 3.58&#xa0;eV via the Burstein–Moss effect. Electrical measurements showed stabilized conductivity, and Raman/XPS confirmed substitutional La<sup>3+</sup> incorporation with oxygen-vacancy formation. The novelty of this work lies in demonstrating the synergistic effect of crystalline tuning and charge transport modulation, validated experimentally and through SCAPS-1D simulations (The proposed approach was validated experimentally and through SCAPS-1D, thereby confirming both the practical feasibility and the output cell efficiency), establishing La-doped MoO<sub>3</sub> as a defect-engineered, stable, and scalable HTL for high-performance PSCs.</p>

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Synergistic effect of crystalline tuning and charge transport modulation in La-doped MoO3 for high-performance perovskite solar cells

  • 期刊论文

  • 发表日期：

    2026年7月28日

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  • Zulfanizam Abdul Wahab,
  • Nabilah Ahmad Jalaludin,
  • Omsri Vinasha Aliyaselvam,
  • Fauziyah Salehuddin,
  • Ahmad Nizamuddin Mustafa,
  • Aishah Abdul Jalil,
  • Faiz Arith

摘要

Molybdenum trioxide (MoO3) is a promising inorganic hole-transport layer (HTL) for perovskite solar cells (PSCs) due to its wide bandgap and favorable energy-level alignment. However, pristine MoO3 exhibits a high defect density, oxygen vacancies, and limited conductivity, which constrain device efficiency and stability. To address these limitations, La dopant is introduced into the MoO3 HTL via a solution-processed route and systematically evaluated. Structural analysis confirmed the orthorhombic α-MoO3 phase, with La3+ substitution at Mo6+ sites inducing lattice relaxation and defect compensation. An optimal doping concentration of 3 mol% enhanced crystallinity, reduced dislocation density, and suppressed mid-gap states, while UV–Vis spectroscopy revealed a bandgap widening to 3.58 eV via the Burstein–Moss effect. Electrical measurements showed stabilized conductivity, and Raman/XPS confirmed substitutional La3+ incorporation with oxygen-vacancy formation. The novelty of this work lies in demonstrating the synergistic effect of crystalline tuning and charge transport modulation, validated experimentally and through SCAPS-1D simulations (The proposed approach was validated experimentally and through SCAPS-1D, thereby confirming both the practical feasibility and the output cell efficiency), establishing La-doped MoO3 as a defect-engineered, stable, and scalable HTL for high-performance PSCs.