Data-driven strategy for bandgap database construction of perovskites and the potential segregation study
Bobin Wu,
Xinyu Zhang,
Zixuan Wang
et al.
Abstract:Light-induced segregation limits the practical application of mixed halide perovskites in solar cells. Herein, halide segregation is evaluated by a data-driven approach with constructing a bandgap database of 53,361 mixed ABX3 [where A = Cs, formamidinium (FA) or methylammonium (MA); B = Pb or Sn; X = Br, Cl, or I] perovskites. A transfer learning strategy was employed to fine-tune the parameters of a Graph Neural Network model using experimental and density functional theory (DFT)-calculated bandgaps. This ap… Show more
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