DFT的matlab源代码钙钛矿电子结构特性的特征工程 该存储库包含python代码和原始数据，以重现Zheng Li，Luke E. Achenie和Hongliang Xin撰写的论文“一种自适应机器学习策略，以加快钙钛矿型电催化剂的发现”。 名为“ density_state_descriptor.py”的python文件包含通过密度泛函理论（DFT）计算的状态电子密度的所有特征函数。 名为“ compositional_descriptor.py”的文件包含基于钙钛矿结构中原子性质的描述符函数。 “ train.csv”和“ test.csv”包含用于模型训练和模型预测的所有数据。

基于机器学习的钙钛矿太阳能电池DRP的识别 balanced_dataset.csv

钙钛矿文献

perovskite

Anatase TiO2 film with 3D network nanoporous structure consisted of 1D nanowires is obtained on SnO2:F (FTO) glass substrate by in-situ hydrothermal synthesis and applied in mesoporous perovskite (CH3NH3PbI3) solar cell. A thin Ti film is deposited on FTO substrate by magnetron sputtering before the

Modifying the surface of poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine] (PTAA) with toluene during the high-speed spin-coating process of dimethylformamide considerably improves the wettability and morphology of PTAA and results in improvement of the crystallinity and absorption of perovskite film. The hole mobility and ohm contact have also been improved accordingly. Combined with these improved parameters, inverted perovskite solar cells with high efficiency of 19.13% and long-term stability