Optical Characterization and Prediction with Neural Network Modeling of Various Stoichiometries of Perovskite Materials Using a Hyperregression Method

Quaternary perovskite solar cells are being extensively studied, with the goal of increasing solar cell efficiency and securing stability by changing the ratios of methylammonium, formamidinium, I(3), and Br(3). However, when the stoichiometric ratio is changed, the photoelectric properties reflect those of different materials, making it difficult to study the physical properties of the quaternary perovskite. In this study, the optical properties of perovskite materials with various stoichiometric ratios were measured using ellipsometry, and the results were analyzed using an optical simulation model. Because it is difficult to analyze the spectral pattern according to composition using the existing method of statistical regression analysis, an artificial neural network (ANN) structure was constructed to enable the hyperregression analysis of n-dimensional variables. Finally, by inputting the stoichiometric ratios used in the fabrication and the wavelength range to the trained artificial intelligence model, it was confirmed that the optical properties were similar to those measured with an ellipsometer. The refractive index and extinction coefficient extracted through the ellipsometry analysis show a tendency consistent with the color change of the specimen, and have a similar shape to that reported in the literature. When the optical properties of the unmodified perovskite are predicted using the verified artificial intelligence model, a very complex change in pattern is observed, which is impossible to analyze with a general regression method. It can be seen that this change in optical properties is well maintained, even during rapid variations in the pattern according to the change in composition. In conclusion, hyperregression analysis with n-dimensional variables can be performed for the spectral patterns of thin-film materials using a simple big data construction method.