Fig. 1: Using DFT to probe the crystal structure and electronic structure. | Nature Communications

Fig. 1: Using DFT to probe the crystal structure and electronic structure.

From: Advancing intercalation strategies in layered hybrid perovskites by bringing together synthesis and simulations

Fig. 1

a Schematic illustration of the structural parameters used for computational screening. B-site lead cation, X-site halogen anion (X = Cl, Br, I) and intercalated halogen molecules are represented by pink, brown and purple spheres, respectively. Dh distance between the apical halide ions in adjacent [PbX4]∞ sheets, D1 and D2 distance between the intercalated halogen molecule and the halides in the [PbX4]∞ layers; DX-X bond lengths in the halogen molecule, θ1 and θ2 X–-X-X angle. DL perpendicular distance between two adjacent [PbX4]∞ sheets. b The binding energy of the m = 5–10 family of intercalated perovskites, ([H3N(CH2)mNH3]PbX4·X2) calculated using DFT. Red indicates that intercalation is predicted to be energetically favourable. c Electronic structure of m = 6 family of intercalated perovskites, [H3N(CH2)6NH3]PbX4·X2, calculated using hybrid functionals. The projection of Pb p orbital, halide (X) p orbital of the perovskites and molecules (Mol) are denoted by red, blue and green, respectively. The band gap values are also included. Please note that as the conduction band is a mixture of orbital contributions from Pb (red) and X (blue), the conduction band appears purple in the electronic structure diagram.

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