arXiv:2507.16307cs.LGcond-mat.mtrl-sci2025-07被引 7

用AI智能设计钙钛矿太阳能电池添加剂,提升性能与稳定性

Perovskite-R1: a domain-specialized large language model for intelligent discovery of precursor additives and experimental design

  • 基于1232篇论文构建专业数据集,训练专用大模型
  • 提出策略经实验验证,显著改善材料稳定性和效率
  • 适合材料研发、光伏领域研究人员快速获取洞见

钙钛矿太阳能电池(PSCs)因其高光电转换效率和优异材料特性,成为下一代光伏技术的重要候选。尽管如此,长期稳定性、环境可持续性及规模化制造仍是商业化瓶颈。前驱体添加剂工程在提升器件性能与耐久性方面展现出潜力,但科学文献的爆炸式增长与材料、工艺、结构间的复杂交互,使研究者难以高效获取与利用领域知识。为此,我们提出Perovskite-R1,一个专用于钙钛矿前驱体添加剂发现与实验设计的领域专用大语言模型。通过系统挖掘并整理1,232篇高质量科学文献,并整合包含33,269种候选材料的综合性库,我们采用自动化问答生成与链式思维推理构建领域特定指令微调数据集。在QwQ-32B模型上进行微调后,Perovskite-R1可智能融合文献洞察,生成创新且实用的缺陷钝化策略与添加剂选择方案。多项模型建议经实验验证,有效提升了材料稳定性与器件性能。本工作展示了领域适配大模型在加速材料发现中的潜力,并提供了一个闭环的智能化、数据驱动的钙钛矿光伏研究框架。

原文摘要 · Abstract (English)

Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances, challenges such as long-term stability, environmental sustainability, and scalable manufacturing continue to hinder their commercialization. Precursor additive engineering has shown promise in addressing these issues by enhancing both the performance and durability of PSCs. However, the explosive growth of scientific literature and the complex interplay of materials, processes, and device architectures make it increasingly difficult for researchers to efficiently access, organize, and utilize domain knowledge in this rapidly evolving field. To address this gap, we introduce Perovskite-R1, a specialized large language model (LLM) with advanced reasoning capabilities tailored for the discovery and design of PSC precursor additives. By systematically mining and curating 1,232 high-quality scientific publications and integrating a comprehensive library of 33,269 candidate materials, we constructed a domain-specific instruction-tuning dataset using automated question-answer generation and chain-of-thought reasoning. Fine-tuning the QwQ-32B model on this dataset resulted in Perovskite-R1, which can intelligently synthesize literature insights and generate innovative and practical solutions for defect passivation and the selection of precursor additives. Experimental validation of several model-proposed strategies confirms their effectiveness in improving material stability and performance. Our work demonstrates the potential of domain-adapted LLMs in accelerating materials discovery and provides a closed-loop framework for intelligent, data-driven advancements in perovskite photovoltaic research.

钙钛矿电池AI辅助研发材料发现大模型

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