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Despite the exponential improvement in efficiency of perovskite solar cells (PSC) in last few years, the toxicity of lead (Pb) halide perovskites is the main concern in the effective commercialization of these devices. Using the Solar Cell Capacitance Simulator-1D (SCAPS-1D) software, this article proposes a lead (Pb)-free, all-inorganic Cesium Germanium Iodide (CsGeI3)-based PSC with an optimized organic hole transport layer (OHTL). The OHTLs are not only cheap but also flexible to utilize in PSCs to enhance the device’s efficiency and stability. Hence, a detailed numerical investigation of the simulated device with PCBM as an electron transfer layer (ETL) and poly(3-hexylthiophene) (P3HT), 2,2′,7,7′-tetrakis [N, N-di(4-methoxyphenyl) amino]-9,9′-spirobifluorene (Spiro-OMeTAD), poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT: PSS), and poly [bis(4-phenyl) (2,4,6-trimethylphenyl) amine] (PTAA) OHTLs, has been carried out in this work. The impact of change in acceptor doping density of the absorber layer (CsGeI3) on the device performance parameters (i.e., Jsc, Voc, FF, PCE), for varying thickness also have been studied. The present report also carries out the impact of bulk defect density (Nt) concerning the defect energy levels, series and shunt resistances, and operating temperature (K) on the device performance. The optimized planar heterojunction architecture of Glass/FTO/PCBM/CsGeI3/HTL (i.e., P3HT, Spiro-OMeTAD, PEDOT: PSS, PTAA)/Ag offers the power conversion efficiency (PCE) of ~20.8%, ~21.5%, ~17.5%, ~21.6%, respectively. Furthermore, the Generation-Recombination profiles of electron-hole pairs, current density–voltage (J–V), and quantum efficiency-wavelength (QE-λ) plots also have been investigated. Lastly, through rigorous investigation the detailed comparison with the previously reported experimental and theoretical studies, we are able to predict the best device structure as Glass/FTO/PCBM/CsGeI3/PTAA/Ag offering the highest PCE of ~21.6%. The study can be one of the best approaches for finding the replacement of conventionally used transport materials in the PSC structure.

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A Simulation Investigation of Lead-Free Inorganic CsGeI3-Based Perovskite for Solar Cell with Hole Transport Layers of Different Organic Materials via SCAPS-1D Modeling

  • 章节

  • 发表日期：

    2025年

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  • Abhijit Das,
  • Babban Kumar Ravidas,
  • Sagar Bhattarai,
  • Rahul Pandey,
  • Jaya Madan,
  • M. Khalid Hossain,
  • Mukesh Kumar Roy,
  • D. P. Samajdar

摘要

Despite the exponential improvement in efficiency of perovskite solar cells (PSC) in last few years, the toxicity of lead (Pb) halide perovskites is the main concern in the effective commercialization of these devices. Using the Solar Cell Capacitance Simulator-1D (SCAPS-1D) software, this article proposes a lead (Pb)-free, all-inorganic Cesium Germanium Iodide (CsGeI3)-based PSC with an optimized organic hole transport layer (OHTL). The OHTLs are not only cheap but also flexible to utilize in PSCs to enhance the device’s efficiency and stability. Hence, a detailed numerical investigation of the simulated device with PCBM as an electron transfer layer (ETL) and poly(3-hexylthiophene) (P3HT), 2,2′,7,7′-tetrakis [N, N-di(4-methoxyphenyl) amino]-9,9′-spirobifluorene (Spiro-OMeTAD), poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT: PSS), and poly [bis(4-phenyl) (2,4,6-trimethylphenyl) amine] (PTAA) OHTLs, has been carried out in this work. The impact of change in acceptor doping density of the absorber layer (CsGeI3) on the device performance parameters (i.e., Jsc, Voc, FF, PCE), for varying thickness also have been studied. The present report also carries out the impact of bulk defect density (Nt) concerning the defect energy levels, series and shunt resistances, and operating temperature (K) on the device performance. The optimized planar heterojunction architecture of Glass/FTO/PCBM/CsGeI3/HTL (i.e., P3HT, Spiro-OMeTAD, PEDOT: PSS, PTAA)/Ag offers the power conversion efficiency (PCE) of ~20.8%, ~21.5%, ~17.5%, ~21.6%, respectively. Furthermore, the Generation-Recombination profiles of electron-hole pairs, current density–voltage (J–V), and quantum efficiency-wavelength (QE-λ) plots also have been investigated. Lastly, through rigorous investigation the detailed comparison with the previously reported experimental and theoretical studies, we are able to predict the best device structure as Glass/FTO/PCBM/CsGeI3/PTAA/Ag offering the highest PCE of ~21.6%. The study can be one of the best approaches for finding the replacement of conventionally used transport materials in the PSC structure.