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<p>The toxic nature of lead-based perovskite solar cells has caused the focus of researchers to shift towards alternate materials that do not pose any environmental challenges. This study incorporates density functional theory (DFT) and the Solar Cell Capacitance Simulator (SCAPS) to study lead-free KSnX<sub>3</sub> [X = Br, Cl, F]. Initially, computational analyses were conducted to determine the structural characteristics and ensure the thermodynamic stability of the material. Additionally, the mechanical properties were assessed to gauge both ductility and durability. The study further computed the band structures and density of states, resulting in bandgap values of 2.4&#xa0;eV, 2.85&#xa0;eV, and 3.08&#xa0;eV for KSnBr<sub>3</sub>, KSnCl<sub>3</sub>, and KSnF<sub>3</sub>, respectively. These parameters were used in simulations with SCAPS, where first the open-circuit voltage (<i>V</i><sub>oc</sub>), short-circuit current density (<i> J</i><sub>sc</sub>) and fill factor (<i>FF</i>) were calculated while simultaneously varying the thickness of both the hole transport layer and absorber layer, followed by varying the density of the electron transport layer and absorber layer. The optimization of power conversion efficiency (PCE) was subsequently performed, focusing on the influence of interface defect density, amount of dopants added, and concentration of defects to replicate perovskite solar cell performance. Finally, simulations were carried out while varying back contact material, providing alternatives to gold with PCE of 5.24%, 3.2%, and 0.52% for KSnBr<sub>3</sub>, KSnCl<sub>3</sub>, and KSnF<sub>3</sub>, respectively.</p>

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Lead-Free KSnX3 [X = Cl, Br, F] Based Perovskite Solar Cell: A DFT Study and SCAPS Simulation

  • 期刊论文

  • 发表日期：

    2025年6月14日

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  • Maimoona Mushtaq,
  • Abdul Jalil,
  • Raja Azhar Saeed Khan,
  • Muhammad Aamir,
  • Syed Raza Ali Raza

摘要

The toxic nature of lead-based perovskite solar cells has caused the focus of researchers to shift towards alternate materials that do not pose any environmental challenges. This study incorporates density functional theory (DFT) and the Solar Cell Capacitance Simulator (SCAPS) to study lead-free KSnX3 [X = Br, Cl, F]. Initially, computational analyses were conducted to determine the structural characteristics and ensure the thermodynamic stability of the material. Additionally, the mechanical properties were assessed to gauge both ductility and durability. The study further computed the band structures and density of states, resulting in bandgap values of 2.4 eV, 2.85 eV, and 3.08 eV for KSnBr3, KSnCl3, and KSnF3, respectively. These parameters were used in simulations with SCAPS, where first the open-circuit voltage (Voc), short-circuit current density ( Jsc) and fill factor (FF) were calculated while simultaneously varying the thickness of both the hole transport layer and absorber layer, followed by varying the density of the electron transport layer and absorber layer. The optimization of power conversion efficiency (PCE) was subsequently performed, focusing on the influence of interface defect density, amount of dopants added, and concentration of defects to replicate perovskite solar cell performance. Finally, simulations were carried out while varying back contact material, providing alternatives to gold with PCE of 5.24%, 3.2%, and 0.52% for KSnBr3, KSnCl3, and KSnF3, respectively.