Fig. 2: Schematic representation of the entire computational process involving the DFT-calculated-data-based NSGA-II/MOBO process. | npj Computational Materials

Fig. 2: Schematic representation of the entire computational process involving the DFT-calculated-data-based NSGA-II/MOBO process.

From: Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy

Fig. 2

The search space based on the RP structure (n = 2) is schematically summarized on the leftmost side. The hybridized NSGA-II and MOBO algorithm are shown in the middle. All the operators for NSGA-II and MOBO are listed in the box. The NSGA-II/MOBO process led to 24 HOIP candidates for LEDs, which were reduced to seven candidates with stricter selection criterion, and in parallel, seven candidates for solar cell applications were directly selected from the NSGA-II/MOBO process.

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