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Machine Learning for the Bandgap of Organic-Inorganic Hybrid Perovskites with Voronoi Structure Representation
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Jingzhou WANG, Runhai OUYANG
Journal of the Chinese Ceramic Society | 2023, 51(2) : 397 - 404
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Journal of the Chinese Ceramic Society | 2023, 51(2): 397-404
• Research Articles •
Machine Learning for the Bandgap of Organic-Inorganic Hybrid Perovskites with Voronoi Structure Representation
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Jingzhou WANG, Runhai OUYANG
Affiliations
  • Materials Genome Institute, Shanghai University, Shanghai 200444, China
  • WANG Jingzhou (1997-), male, Master candidate. E-mail:

About Author:

WANG Jingzhou (1997-), male, Master candidate. E-mail:

Published: 2023-02-20 doi: 10.14062/j.issn.0454-5648.20220945
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Organic-inorganic hybrid perovskites have promising applications in solar cells and other optoelectronic devices due to their superior physical and chemical properties. A band gap is a key physical characterization that is related to the efficiency of solar energy conversion. We performed machine learning for the band gap of hybrid perovskites, and investigated the influence of structural features based on the Voronoi method on the model accuracy. The results show that compared to machine learning with only element features as an input, the accuracy of the band-gap models can be improved when the Voronoi structural feature is included in all the three methods of symbolic regression (VS-SISSO), artificial neural network (ANN) and random forest (RF). In particular, the Voronoi structural feature is of vital importance in the VS-SISSO model for its nature of being simple explicit expressions. The models from the three machine learning methods have comparable prediction accuracies, and the VS-SISSO model has better transparency and interpretability. According to the feature importance analysis, the Voronoi structural feature is the most important among all the input features.

hybrid organic-inorganic perovskites  /  band gap  /  Voronoi tessellation  /  machine learning  /  symbolic regression
王径舟, 欧阳润海. 基于Voronoi图结构描述的有机无机杂化钙钛矿带隙机器学习. 硅酸盐学报, 2023 , 51 (2) : 397 -404 . DOI: 10.14062/j.issn.0454-5648.20220945
Jingzhou WANG, Runhai OUYANG. Machine Learning for the Bandgap of Organic-Inorganic Hybrid Perovskites with Voronoi Structure Representation[J]. Journal of the Chinese Ceramic Society, 2023 , 51 (2) : 397 -404 . DOI: 10.14062/j.issn.0454-5648.20220945
Year 2023 volume 51 Issue 2
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doi: 10.14062/j.issn.0454-5648.20220945
  • Receive Date:2022-11-02
  • Online Date:2026-10-20
  • Published:2023-02-20
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  • Received:2022-11-02
  • Revised:2022-12-05
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    Materials Genome Institute, Shanghai University, Shanghai 200444, China

Corresponding:

OUYANG Runhai (1984-), Ph.D., Associate Professor. E-mail:
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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