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<p>While highly efficient solar cells use halide perovskites containing Pb, the unstable nature of the methylammonium (MA) cation at high temperatures interacting with lead iodide (PbI<sub>2</sub>) lattice is challenging and may hinder the commercialization of these devices. Here, a method is proposed to completely prevent the organic cation rotation in MAPbI<sub>3</sub> perovskite by the substitution of CH<sub>3</sub>COHNH<sub>2</sub><sup>+</sup> (Ac) cation in the resonance form based on the calculations on structural, electronic and optical properties using Wien2k code with the FP-LAPW method. To observe the effect of Ac cation on power conversion efficiency (PCE), the structures of AcPbI<sub>3</sub> and MAPbI<sub>3</sub> perovskite solar cells (PSCs) with thin thicknesses (100–300&#xa0;nm) are investigated using a solar cell capacitance simulator, numerically reproducing photocurrent–voltage characteristics and exciton generation rates of the perovskite structures. The electronic bandgap, optical conductivity, open-circuit voltage, photocurrent, fill factor, and PCE of AcPbI<sub>3</sub> PSC are found to be about 1.63&#xa0;eV, 1340 Ω⁻<sup>1</sup>&#xa0;cm⁻<sup>1</sup> (in the visible region), 1.062&#xa0;V, 24.90&#xa0;mA&#xa0;cm<sup>−2</sup>, 0.88, and 23.16%, respectively. Based on the electrical simulation results and a comparison of the proposed cation with the MA cation, a 29.74% efficiency improvement is achieved. Accordingly, the results envision a new path for the commercialization of PSCs with high efficiency and stability.</p>

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DFT analysis and comparative 1D optoelectrical simulation of AcPbI3 halide perovskite solar cell: introducing a new perovskite layer

  • 期刊论文

  • 发表日期：

    2026年1月29日

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  • Leila Ebrahimkhani,
  • Valiollah Mirkhani,
  • Majid Moghadam,
  • Shahram Tangestaninejad,
  • Amir H. Montazer,
  • Mohammad Ebrahimkhani,
  • Iraj Mohammad poor-Baltork

摘要

While highly efficient solar cells use halide perovskites containing Pb, the unstable nature of the methylammonium (MA) cation at high temperatures interacting with lead iodide (PbI2) lattice is challenging and may hinder the commercialization of these devices. Here, a method is proposed to completely prevent the organic cation rotation in MAPbI3 perovskite by the substitution of CH3COHNH2+ (Ac) cation in the resonance form based on the calculations on structural, electronic and optical properties using Wien2k code with the FP-LAPW method. To observe the effect of Ac cation on power conversion efficiency (PCE), the structures of AcPbI3 and MAPbI3 perovskite solar cells (PSCs) with thin thicknesses (100–300 nm) are investigated using a solar cell capacitance simulator, numerically reproducing photocurrent–voltage characteristics and exciton generation rates of the perovskite structures. The electronic bandgap, optical conductivity, open-circuit voltage, photocurrent, fill factor, and PCE of AcPbI3 PSC are found to be about 1.63 eV, 1340 Ω⁻1 cm⁻1 (in the visible region), 1.062 V, 24.90 mA cm−2, 0.88, and 23.16%, respectively. Based on the electrical simulation results and a comparison of the proposed cation with the MA cation, a 29.74% efficiency improvement is achieved. Accordingly, the results envision a new path for the commercialization of PSCs with high efficiency and stability.