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<p>This study presents a detailed numerical simulation of MAPbI<sub>3</sub>-based perovskite solar cells using an inorganic hole transport layer, CZTSe<sub>1 − x</sub>S<sub>x</sub> (0 ≤ x ≤ 1), to enhance performance and environmental stability. The impact of sulfur content in CZTSe<sub>1 − x</sub>S<sub>x</sub>, bulk defect density, and various back metal contacts on device efficiency was analyzed using SCAPS-1D. By varying sulfur content, we achieved optimal band alignment, enhancing hole extraction from the MAPbI<sub>3</sub> absorber. Increasing bulk defect density in the HTL from 10¹³ to 10¹⁶ cm⁻³ slightly decreased the power conversion efficiency (PCE) from 18.71 to 18.47% due to increased recombination. Additionally, we examined back contact metals with work functions ranging from 4.9&#xa0;eV (Ag) to 5.9&#xa0;eV (Se). A significant improvement in open-circuit voltage (V<sub>oc</sub>), short-circuit current density (J<sub>sc</sub>), and fill factor (FF) was observed with high-work-function contacts. The Se contact achieved the highest PCE of 19.56%, with V<sub>oc</sub> = 0.925&#xa0;V, J<sub>sc</sub> = 25.10&#xa0;mA/cm², and FF = 84.22%. These findings highlight the importance of HTL composition, defect minimization, and contact interface optimization in designing efficient and stable perovskite solar cells.</p>

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Tuning band alignment and interface properties in MAPbI3-based solar cells with sulfur-rich CZTSe₁₋ₓsₓ HTLs

  • 期刊论文

  • 发表日期：

    2025年8月5日

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  • Arslan Ashfaq,
  • Shoug M. Alghamdi,
  • Elsammani Ali Shokralla,
  • Ubaid Ur Rehman,
  • Hind Albalawi,
  • Zahra Bayhan,
  • Sarah A. Alsalhi,
  • M. Musa Saad H.-E.

摘要

This study presents a detailed numerical simulation of MAPbI3-based perovskite solar cells using an inorganic hole transport layer, CZTSe1 − xSx (0 ≤ x ≤ 1), to enhance performance and environmental stability. The impact of sulfur content in CZTSe1 − xSx, bulk defect density, and various back metal contacts on device efficiency was analyzed using SCAPS-1D. By varying sulfur content, we achieved optimal band alignment, enhancing hole extraction from the MAPbI3 absorber. Increasing bulk defect density in the HTL from 10¹³ to 10¹⁶ cm⁻³ slightly decreased the power conversion efficiency (PCE) from 18.71 to 18.47% due to increased recombination. Additionally, we examined back contact metals with work functions ranging from 4.9 eV (Ag) to 5.9 eV (Se). A significant improvement in open-circuit voltage (Voc), short-circuit current density (Jsc), and fill factor (FF) was observed with high-work-function contacts. The Se contact achieved the highest PCE of 19.56%, with Voc = 0.925 V, Jsc = 25.10 mA/cm², and FF = 84.22%. These findings highlight the importance of HTL composition, defect minimization, and contact interface optimization in designing efficient and stable perovskite solar cells.