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Design of non-toxic 4T all-inorganic single-halide perovskite/kesterite tandem solar cell: Combining density functional theory-finite element method

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  • Moradbeigi, Mahsa
  • Razaghi, Mohammad

Abstract

The opto-electrical modeling of a four terminal (4T) perovskite/kesterite tandem solar cell (TSC) is performed in this work using the combined density functional theory-finite element method (DFT-FEM) approach. First, a FEM simulation of a 4T CsSn0.5Ge0.5I3/Cu2ZnSnSe4 TSCs is performed. The total power conversion efficiency (PCE) for this structure is 13.44%. After results verification and losses identification, the top sub-cell’s electron transport layer (ETL) and hole transport layer (HTL) materials are modified to reduce losses and increase the structure’s total PCE. The TSC’s total PCE increases to 16.15% by changing these materials. Moreover, the addition of 100 nm of MgF2 as an anti-reflection (AR) layer with a reduction of reflection loss improves the total PCE to 17.47%. Next, Zn(O,S,OH) material is used as a suitable replacement to eliminate the toxicity of the CdS buffer layer in the kesterite SC. Next, various ratios of Mg element are added to the ZnO window material in order to increase the PCE of the bottom sub-cell and subsequently the total PCE. Using DFT to extract the opto-electronic parameters of the Zn1−xMgxO compound, this material is employed as a window material in the tandem structure. The composition of Zn0.8Mg0.2O is introduced as the best material in order to achieve the highest PCE of 17.63%. Finally, we suggest a highly stable and non-toxic 4T all-inorganic single-halide perovskite/kesterite TSC that is environmentally safe and has 31.18% greater total PCE than the first TSC structure.

Suggested Citation

  • Moradbeigi, Mahsa & Razaghi, Mohammad, 2025. "Design of non-toxic 4T all-inorganic single-halide perovskite/kesterite tandem solar cell: Combining density functional theory-finite element method," Renewable Energy, Elsevier, vol. 255(C).
    • Handle: RePEc:eee:renene:v:255:y:2025:i:c:s0960148125014053
    DOI: 10.1016/j.renene.2025.123743
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    1. Min Chen & Ming-Gang Ju & Hector F. Garces & Alexander D. Carl & Luis K. Ono & Zafer Hawash & Yi Zhang & Tianyi Shen & Yabing Qi & Ronald L. Grimm & Domenico Pacifici & Xiao Cheng Zeng & Yuanyuan Zhou, 2019. "Highly stable and efficient all-inorganic lead-free perovskite solar cells with native-oxide passivation," Nature Communications, Nature, vol. 10(1), pages 1-8, December.
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