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<p>In this work, a numerical methodology is developed to optimize photon transport and energy conversion efficiency in PBDB-T:ITIC-based organic solar cells. The model integrates the Monte Carlo Method (MCM), percolation theory, and Fermat’s Principle to simulate the propagation of light through a porous absorber layer structured as a three-dimensional lattice. The optical path of incident photons is determined by solving the optimization of a minimization problem under randomly distributed percolation clusters, where pore radius r, inter-pore distance s, and occupancy probability <i>p</i> are key tuning parameters. Simulation results demonstrate that percolation clusters with a pore radius <i>r</i> &gt; 0.6 and occupancy probability <i>p</i> = 0.9 support the formation of infinite conductive paths, enhancing both light absorption and charge transport. Finite Element Analysis (FEA) was used to evaluate electrical parameters across several lattice sizes, ranging from 20 × 20 × 20&#xa0;nm to 100 × 100 × 100&#xa0;nm. For a lattice of 100 × 100 × 100&#xa0;nm with <i>r</i> = 1.0, a short-circuit current density <i>J</i><sub>sc</sub> = 73.5 A/m<sup>2</sup>, open-circuit voltage <i>V</i><sub>oc</sub> = 0.9204&#xa0;V, fill factor FF = 23.34%, and conductivity <i>σ</i> = 23.34 μS/m were obtained. The highest Power Conversion Efficiency (PCE) reached was 11.75% for a 70 × 70 × 70&#xa0;nm matrix, surpassing previously reported results. The optimal balance between porosity, connectivity, and material properties was achieved by adjusting the probability distribution of pore dimensions and spatial displacements in the simulation. This computational framework provides an efficient and scalable strategy for investigating photon dynamics and charge mobility in disordered media, offering valuable insights into the design of high-efficiency organic photovoltaic devices.</p> Graphical Abstract <p></p>

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Optimization of the photon flux in a solar cell using the Monte Carlo Method and Percolation theory

  • 期刊论文

  • 发表日期：

    2025年5月13日

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  • Y. Y. Calderón-Segura,
  • G. Burlak,
  • P. Vargas-Chable,
  • M. Tecpoyotl-Torres,
  • H. Villanueva

摘要

In this work, a numerical methodology is developed to optimize photon transport and energy conversion efficiency in PBDB-T:ITIC-based organic solar cells. The model integrates the Monte Carlo Method (MCM), percolation theory, and Fermat’s Principle to simulate the propagation of light through a porous absorber layer structured as a three-dimensional lattice. The optical path of incident photons is determined by solving the optimization of a minimization problem under randomly distributed percolation clusters, where pore radius r, inter-pore distance s, and occupancy probability p are key tuning parameters. Simulation results demonstrate that percolation clusters with a pore radius r > 0.6 and occupancy probability p = 0.9 support the formation of infinite conductive paths, enhancing both light absorption and charge transport. Finite Element Analysis (FEA) was used to evaluate electrical parameters across several lattice sizes, ranging from 20 × 20 × 20 nm to 100 × 100 × 100 nm. For a lattice of 100 × 100 × 100 nm with r = 1.0, a short-circuit current density Jsc = 73.5 A/m2, open-circuit voltage Voc = 0.9204 V, fill factor FF = 23.34%, and conductivity σ = 23.34 μS/m were obtained. The highest Power Conversion Efficiency (PCE) reached was 11.75% for a 70 × 70 × 70 nm matrix, surpassing previously reported results. The optimal balance between porosity, connectivity, and material properties was achieved by adjusting the probability distribution of pore dimensions and spatial displacements in the simulation. This computational framework provides an efficient and scalable strategy for investigating photon dynamics and charge mobility in disordered media, offering valuable insights into the design of high-efficiency organic photovoltaic devices.

Graphical Abstract