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<p>This study presents numerical modeling and simulation of a perovskite solar cell (PSC), utilizing the lead-free inorganic halide perovskite cesium titanium bromide (Cs<sub>2</sub>TiBr<sub>6</sub>) as the primary light absorber for enhanced solar energy conversion. A novel hybrid composite electron extraction layer (CEEL) is introduced by integrating a single-walled carbon nanotube (SW-CNT) with wide-bandgap ZnO to improve the charge extraction and overall efficiency. SCAPS-1D simulation is employed to analyze the device performance using eight different hole extraction layers (HELs), identifying the most efficient configuration in synergy with the SW-CNT–ZnO-based CEEL. Optimization strategies were applied to key parameters such as layer thickness, defect states, dopant concentrations, and electronic bandgaps of the CEEL, HEL, and absorber. The study also investigates thermal effects, parasitic resistances, capacitance, conductance, and Mott–Schottky behavior. The optimized structure, FTO–ZnO–SW-CNT–Cs<sub>2</sub>TiBr<sub>6</sub>/FeS<sub>2</sub>, achieves an optoelectronic conversion efficiency (OECE) of ~34.46%, with a short-circuit current density (<i>J</i><sub>sc</sub>) of 28.8&#xa0;mA/cm<sup>2</sup> and an open-circuit voltage (<i>V</i><sub>oc</sub>) of 1.4&#xa0;V, approaching the Shockley–Queisser limit. Empirical data validate that SW-CNT with a 1.4&#xa0;eV bandgap ensures optimal band alignment, enhances the carrier extraction, and enables broad spectral absorption up to 1100&#xa0;nm. These findings demonstrate the strong potential of SW-CNT–ZnO-integrated Cs<sub>2</sub>TiBr<sub>6</sub> PSCs for high-efficiency, lead-free solar energy technologies.</p>

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Numerical Analysis of a Next-Generation SW-CNT/ZnO Hybrid Charge Extraction Design in Lead-Free Cs2TiBr6 Perovskite Photovoltaic Cells Using SCAPS-1D

  • 期刊论文

  • 发表日期：

    2025年10月13日

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  • Smriti Baruah,
  • Janmoni Borah,
  • G. Pavan Kumar,
  • N. Mamatha,
  • T. Nandini

摘要

This study presents numerical modeling and simulation of a perovskite solar cell (PSC), utilizing the lead-free inorganic halide perovskite cesium titanium bromide (Cs2TiBr6) as the primary light absorber for enhanced solar energy conversion. A novel hybrid composite electron extraction layer (CEEL) is introduced by integrating a single-walled carbon nanotube (SW-CNT) with wide-bandgap ZnO to improve the charge extraction and overall efficiency. SCAPS-1D simulation is employed to analyze the device performance using eight different hole extraction layers (HELs), identifying the most efficient configuration in synergy with the SW-CNT–ZnO-based CEEL. Optimization strategies were applied to key parameters such as layer thickness, defect states, dopant concentrations, and electronic bandgaps of the CEEL, HEL, and absorber. The study also investigates thermal effects, parasitic resistances, capacitance, conductance, and Mott–Schottky behavior. The optimized structure, FTO–ZnO–SW-CNT–Cs2TiBr6/FeS2, achieves an optoelectronic conversion efficiency (OECE) of ~34.46%, with a short-circuit current density (Jsc) of 28.8 mA/cm2 and an open-circuit voltage (Voc) of 1.4 V, approaching the Shockley–Queisser limit. Empirical data validate that SW-CNT with a 1.4 eV bandgap ensures optimal band alignment, enhances the carrier extraction, and enables broad spectral absorption up to 1100 nm. These findings demonstrate the strong potential of SW-CNT–ZnO-integrated Cs2TiBr6 PSCs for high-efficiency, lead-free solar energy technologies.