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

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

Renewable Energy, 2025, vol. 249, issue C

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.

Keywords: High-entropy perovskites; Ratio migration; Optoelectronic response (search for similar items in EconPapers)
Date: 2025
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Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:249:y:2025:i:c:s0960148125009085

DOI: 10.1016/j.renene.2025.123246

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