{"title":"开发无机过氧化物最大功率转换效率的预测模型:使用密度泛函理论和机器学习的组合方法","authors":"","doi":"10.1016/j.commatsci.2024.113325","DOIUrl":null,"url":null,"abstract":"<div><p>To further improve the applicability of perovskite materials in photovoltaics, exploring perovskites with appropriate band gaps and enhanced stability is essential. Nevertheless, identifying promising perovskite materials through a perennial trial-and-error approach is both time-consuming and expensive. In this study, we introduce a method that combines machine learning (ML) and density functional theory (DFT) calculations to efficiently screen inorganic perovskite materials for photovoltaic applications. By utilizing 107 experimental data, we built a machine learning regression model capable of predicting the maximum power conversion efficiency (PCE) achieved in experiments. Light Gradient Boosting Machine (Lightgbm) exhibited superior performance with a test set R<sup>2</sup> score of 0.89. Simultaneously, another machine learning regression model was trained using 405 data to predict the theoretical maximum PCE. The best-performing model was Extreme Gradient Boosting (Xgboost) with a test set R<sup>2</sup> score of 0.93. By integrating these ML models with DFT calculations, we identified three potential inorganic perovskites: CsPdCl<sub>3</sub>, KGeCl<sub>3</sub>, and CsCu<sub>2</sub>Br<sub>3</sub>. These materials exhibit direct bandgaps of 1.47 eV, 1.37 eV, and 1.65 eV respectively, along with high thermal stability and favorable optical properties. This method constructs an experimental-theoretical-data driven framework for the prediction of inorganic perovskites, effectively reducing the research cycle in perovskite photovoltaics.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Developing a predictive model for the maximum power conversion efficiency of inorganic perovskites: A combined approach using density functional theory and machine learning\",\"authors\":\"\",\"doi\":\"10.1016/j.commatsci.2024.113325\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>To further improve the applicability of perovskite materials in photovoltaics, exploring perovskites with appropriate band gaps and enhanced stability is essential. Nevertheless, identifying promising perovskite materials through a perennial trial-and-error approach is both time-consuming and expensive. In this study, we introduce a method that combines machine learning (ML) and density functional theory (DFT) calculations to efficiently screen inorganic perovskite materials for photovoltaic applications. By utilizing 107 experimental data, we built a machine learning regression model capable of predicting the maximum power conversion efficiency (PCE) achieved in experiments. Light Gradient Boosting Machine (Lightgbm) exhibited superior performance with a test set R<sup>2</sup> score of 0.89. Simultaneously, another machine learning regression model was trained using 405 data to predict the theoretical maximum PCE. The best-performing model was Extreme Gradient Boosting (Xgboost) with a test set R<sup>2</sup> score of 0.93. By integrating these ML models with DFT calculations, we identified three potential inorganic perovskites: CsPdCl<sub>3</sub>, KGeCl<sub>3</sub>, and CsCu<sub>2</sub>Br<sub>3</sub>. These materials exhibit direct bandgaps of 1.47 eV, 1.37 eV, and 1.65 eV respectively, along with high thermal stability and favorable optical properties. This method constructs an experimental-theoretical-data driven framework for the prediction of inorganic perovskites, effectively reducing the research cycle in perovskite photovoltaics.</p></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-08-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005469\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005469","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Developing a predictive model for the maximum power conversion efficiency of inorganic perovskites: A combined approach using density functional theory and machine learning
To further improve the applicability of perovskite materials in photovoltaics, exploring perovskites with appropriate band gaps and enhanced stability is essential. Nevertheless, identifying promising perovskite materials through a perennial trial-and-error approach is both time-consuming and expensive. In this study, we introduce a method that combines machine learning (ML) and density functional theory (DFT) calculations to efficiently screen inorganic perovskite materials for photovoltaic applications. By utilizing 107 experimental data, we built a machine learning regression model capable of predicting the maximum power conversion efficiency (PCE) achieved in experiments. Light Gradient Boosting Machine (Lightgbm) exhibited superior performance with a test set R2 score of 0.89. Simultaneously, another machine learning regression model was trained using 405 data to predict the theoretical maximum PCE. The best-performing model was Extreme Gradient Boosting (Xgboost) with a test set R2 score of 0.93. By integrating these ML models with DFT calculations, we identified three potential inorganic perovskites: CsPdCl3, KGeCl3, and CsCu2Br3. These materials exhibit direct bandgaps of 1.47 eV, 1.37 eV, and 1.65 eV respectively, along with high thermal stability and favorable optical properties. This method constructs an experimental-theoretical-data driven framework for the prediction of inorganic perovskites, effectively reducing the research cycle in perovskite photovoltaics.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.