Screening for lead-free inorganic double perovskites with suitable band gaps and high stability using combined machine learning and DFT calculation
Zhengyang Gao, Hanwen Zhang, Guangyang Mao, Jianuo Ren, Ziheng Chen, Chongchong Wu, Ian D. Gates, Weijie Yang, Xunlei Ding, Jianxi Yao
Topics & Concepts
Perovskite (structure)Density functional theoryStability (learning theory)Band gapMaterials scienceSupport vector machineMachine learningArtificial neural networkAlgorithmArtificial intelligenceComputer scienceThermal stabilityMean squared errorChemistryOptoelectronicsMathematicsComputational chemistryCrystallographyStatisticsOrganic chemistryPerovskite Materials and ApplicationsConducting polymers and applicationsChalcogenide Semiconductor Thin Films