Fig. 4: First-principles calculations of the FAPbI3 perovskite thin films with and without adsorbates. | Nature Communications

Fig. 4: First-principles calculations of the FAPbI3 perovskite thin films with and without adsorbates.

From: Molecular ferroelectric self-assembled interlayer for efficient perovskite solar cells

Fig. 4: First-principles calculations of the FAPbI3 perovskite thin films with and without adsorbates.

a The optimized atomic models of the FAPbI3 film surface with no adsorption, ADAI, BAI, PEAI, and DAI molecule adsorption, respectively. b The calculated total density of states spectra corresponding to surface models of (a). The black arrow marked the surface state in the bandgap. Schematic in the black box on the right shows the ferroelectric polarization displacement of ADAI unit cell.

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