Fig. 6: Post-hoc DFT calculation (atomic and electronic structures). | npj Computational Materials

Fig. 6: Post-hoc DFT calculation (atomic and electronic structures).

From: Data-driven optimization and machine learning analysis of compatible molecules for halide perovskite material

Fig. 6

a, b Unit cell structure of MAPbI3 for supercell surface construction from different viewpoints. c, d Top and side views of the proposed atomic structure of the molecule-perovskite system with multiple surface molecular adsorbates (DMSO, calcein, PbBr2 and H2O) optimized by DFT. A 20 Å vacuum layer is inserted to avoid unnecessary interlayer interactions. e Featured molecular interactions among DMSO, calcein, PbBr2 and H2O, stabilized via anion···π, halide bond and hydrogen bond interactions. f PDOS spectra of the molecule-modified perovskite system. g Simulated UV-vis absorption spectra of the molecule-modified perovskite system and the bare system. h, i Potential profile and work function of the molecule-modified perovskite system and the bare perovskite system.

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