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From double perovskites to Multivariate high-entropy Perovskites: A method for the targeted design of high-efficiency high-entropy perovskite photovoltaic materials

Author

Listed:
  • Hu, Wenjing
  • Xiong, Zehui
  • Jiang, Jiajun
  • Yao, Shunwei
  • Peng, Lin
  • Shi, Tingting
  • Liu, Xiaolin
  • Lin, Jia
  • Li, Hexing

Abstract

The extensive compositional landscape of high-entropy halide perovskites (HEPs) offers a fertile ground for the design of perovskite solar cells (PSCs) that exhibit enhanced entropy-driven stabilization. Nonetheless, the vast compositional expanse also presents significant challenges in the engineering of efficient and stable HEPs. This work introduces a computationally efficient and transferable strategy for the targeted design of HEP photovoltaic materials. Focusing on the experimentally synthesized Cs2MCl6 (M = Zr, Sn, Te, Hf, Pt), we systematically reduced the element of HEP to identify the pivotal two-element M-site combinations. Subsequently, high-throughput calculations were conducted on double and triple perovskites incorporating these key two-elements. Our research reveals that by fine-tuning the ratio of these key binaries, multi-element HEPs can be purposefully designed. We have crafted a five-element HEP structure (Cs2{Zr0.18Sn0.36Te0.27Hf0.09Pt0.1}Cl6) and a six-element HEP structure (Cs2{Zr0.18Sn0.36Te0.27Hf0.09Re0.05Pt0.05}Cl6) characterized by high carrier mobilities, suitable band gaps, and high spectroscopy limited maximum efficiencies. Utilizing semiconductor device simulations, we achieved single-junction PSCs with power conversion efficiencies (PCEs) of 17.67 % and 30.35 %, respectively. This approach offers a strategy into the direct modulation of HEP structures, achieving high-efficiency and highly stable PSCs.

Suggested Citation

  • Hu, Wenjing & Xiong, Zehui & Jiang, Jiajun & Yao, Shunwei & Peng, Lin & Shi, Tingting & Liu, Xiaolin & Lin, Jia & Li, Hexing, 2025. "From double perovskites to Multivariate high-entropy Perovskites: A method for the targeted design of high-efficiency high-entropy perovskite photovoltaic materials," Renewable Energy, Elsevier, vol. 249(C).
    • Handle: RePEc:eee:renene:v:249:y:2025:i:c:s0960148125009085
    DOI: 10.1016/j.renene.2025.123246
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    References listed on IDEAS

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    1. Maria C. Folgueras & Yuxin Jiang & Jianbo Jin & Peidong Yang, 2023. "High-entropy halide perovskite single crystals stabilized by mild chemistry," Nature, Nature, vol. 621(7978), pages 282-288, September.
    2. Ruopeng Zhang & Shiteng Zhao & Jun Ding & Yan Chong & Tao Jia & Colin Ophus & Mark Asta & Robert O. Ritchie & Andrew M. Minor, 2020. "Short-range order and its impact on the CrCoNi medium-entropy alloy," Nature, Nature, vol. 581(7808), pages 283-287, May.
    3. Jiangang Feng & Xi Wang & Jia Li & Haoming Liang & Wen Wen & Ezra Alvianto & Cheng-Wei Qiu & Rui Su & Yi Hou, 2023. "Resonant perovskite solar cells with extended band edge," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
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