可解释机器学习与主动学习驱动的含石墨烯量子点透明热发射体设计及光伏封装应用

Interpretable machine learning and active learning-driven design of graphene quantum dot-containing transparent thermal emitters for photovoltaic encapsulation applications

  • 摘要: 透明热发射体需要兼顾高可见光透过率与辐射制冷能力,但复杂的功能材料耦合与多参数制备工艺,限制了传统试错法的优化效率. 本研究采用事后可解释机器学习(PXML)与集成先验知识约束的主动学习方法(ALL-PV),设计了一种含石墨烯量子点(GQDs)的透明热发射体(TTEG). 通过PXML分析,筛选并优化了GQDs溶剂热生长体系中的关键反应条件及催化剂类型,优化后的GQDs(E-81)光致发光量子产率(PLQY)达到38.9%. 在此基础上,以E-81和三环癸二甲醇二丙烯酸酯(DCPDA)为核心组分设计TTEG,并利用ALL-PV优化其制备工艺. 结果表明,在由超过39万种可能工艺组合构成的设计空间中,仅通过5次迭代共60组实验,即成功筛选出最优制备工艺. 基于辐照度计测得TTEG的荧光诱导透过率达到95.6%,并表现出优异的热管理性能. 室内条件下,当TTEG用于太阳能电池封装且其表面温度低于玻璃封装的太阳能电池9 ℃时,太阳能电池(5 cm×5 cm)的功率转换效率提高17.6%(AM1.5,100 mW·cm−2). 进一步地,对于41 cm×30 cm商业化晶硅太阳能电池组件,TTEG封装在连续日间光照条件下(8:00—18:30)使组件平均工作温度降低3.4 ℃,最大降温幅度达7.0 ℃,并使最大输出功率提升约10.8%. 本研究为透明热发射体的工程化开发奠定了基础,同时彰显了多步骤、多属性材料人工智能引导设计的潜力.

     

    Abstract: The design of transparent thermal emitters requires a balance between high visible light transmittance and excellent radiative cooling performance. However, optimizing performance across multiple objectives typically involves introducing various functional materials. This significantly increases the complexity of material preparation and performance regulation, making inefficient trial-and-error experimental methods inadequate for meeting current demands. Furthermore, for multi-objective material design, the introduction of artificial intelligence (AI) technology requires primarily clarifying whether the design logic of the algorithm aligns with the physicochemical mechanisms of materials and improves the overall efficiency of material design. In this study, a transparent thermal emitter incorporating graphene quantum dots (TTEG) is developed using post-hoc explainable machine learning (PXML) and an active learning framework with prior knowledge constraints (ALL-PV). Six predictive models were established to estimate the fluorescence intensity of graphene quantum dots (GQDs). PXML was applied to identify the key factors governing the model decisions and to clarify the associated physicochemical mechanisms. The results showed that the reaction temperature and catalyst molecular polarity play decisive roles in determining the fluorescence intensity of GQDs in solvothermal growth systems. Based on this understanding, the reaction conditions and catalyst systems were optimized. The photoluminescence (PL) intensity of the resulting optimized sample, E-81, exceeded the highest value in the training dataset, and its photoluminescence quantum yield (PLQY) reached 38.9%. Subsequently, TTEG was fabricated from E-81 and tricyclodecanedimethanol diacrylate (DCPDA), with ALL-PV guiding the optimization of the preparation process. In ALL-PVs, prior knowledge constraints, surrogate models, and acquisition functions work together to direct each round of experimental selection. Within a design space of more than 390000 possible process combinations, this strategy determined the optimal preparation conditions after only five iterations and 60 experiments. Based on irradiance meter measurements, the fluorescence-induced transmittance reached 95.6%, demonstrating excellent thermal management performance. Furthermore, we employed the finite-difference time-domain (FDTD) method to simulate the TTEG, revealing the physical mechanism by which GQDs enhance the TTEG transmittance. Finally, the energy-saving performance and stability of the TTEG are evaluated. In Beijing, Kunming, and Haikou, the annual cooling energy consumption of the TTEG is 9.79, 8.75, and 11.46 MJ·m−2 lower than that of ordinary glass, respectively. Simultaneously, the TTEG exhibits excellent chemical (Δτvis < 1%), thermal, and mechanical stability. Under indoor testing conditions, the power conversion efficiency of the solar cell (5 cm × 5 cm) increased by 17.6% (AM1.5, 100 mW·cm−2) when TTEG was used for solar cell encapsulation and its surface temperature was 9 ℃ lower than that of the glass-encapsulated solar cell. For a 41 cm × 30 cm commercial crystalline silicon solar cell under all-day illumination conditions (8:00 AM to 6:30 PM), its average operating temperature decreased by 3.4 ℃, with a maximum temperature drop of up to 7.0 ℃, while the maximum output power increased by approximately 10.8%. This study lays the foundation for the engineering development of transparent thermal emitters and highlights the potential of AI-guided design of multistep multiproperty materials.

     

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