用材料光学特性预测钙钛矿电池性能,准确率超90%。
Predicting Organic-Inorganic Halide Perovskite Photovoltaic Performance from Optical Properties of Constituent Films through Machine Learning
- 基于薄膜光学数据训练神经网络,预测电池开路电压、电流和填充因子。
- 95%预测值准确率超90%,关键参数与物理机制可解释。
- 适合光伏材料研发者快速筛选优质材料,加速器件优化。
我们展示了一种机器学习方法,可准确预测三维/二维结构(FAMA)Pb(IBr)3/OABr杂化有机-无机卤化物钙钛矿(HOIP)太阳能电池在AM1.5光照下的电流-电压特性。该神经网络算法基于数百个HOIP太阳能电池的实测数据训练,输入为构成薄膜的三个简单光学测量:光透射谱、光致发光光谱和时间分辨光致发光。由此可预测含该活性层太阳能电池的开路电压(Voc)、短路电流(Jsc)和填充因子(FF)。95%的预测值中,Voc、Jsc和FF的平均准确率分别为91%、94%和89%,决定系数R2分别为0.47、0.77和0.58。通过量化机器学习预测与从光学特性提取的物理参数之间的关联,识别出影响预测结果的关键参数。使用独立的机器学习分类算法,仅凭相同光学输入数据即可识别退化太阳能电池,支持向量机、交叉熵损失和人工神经网络均实现超过90%的分类准确率。据我们所知,这是首次仅通过组分材料的光学性质来预测器件光伏性能的回归与分类工作。
原文摘要 · Abstract (English)
We demonstrate a machine learning (ML) approach that accurately predicts the current-voltage behavior of 3D/2D-structured (FAMA)Pb(IBr)3/OABr hybrid organic-inorganic halide perovskite (HOIP) solar cells under AM1.5 illumination. Our neural network algorithm is trained on measured responses from several hundred HOIP solar cells, using three simple optical measurements of constituent HOIP films as input: optical transmission spectrum, spectrally-resolved photoluminescence, and time-resolved photoluminescence, from which we predict the open-circuit voltage (Voc), short-circuit current (Jsc), and fill factors (FF) values of solar cells that contain the HOIP active layers. Determined average prediction accuracies for 95 % of the predicted Voc, Jsc, and FF values are 91%, 94% and 89%, respectively, with R2 coefficients of determination of 0.47, 0.77, and 0.58, respectively. Quantifying the connection between ML predictions and physical parameters extracted from the measured HOIP films optical properties, allows us to identify the most significant parameters influencing the prediction results. With separate ML-classifying algorithms, we identify degraded solar cells using the same optical input data, achieving over 90% classification accuracy through support vector machine, cross entropy loss, and artificial neural network algorithms. To our knowledge, the demonstrated regression and classification work is the first to use ML to predict device photovoltaic properties solely from the optical properties of constituent materials.
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