Effects of mixed-valence states of Eu-doped FAPbI₃ perovskite crystals studied by first-principles calculation

Abstract

Effects of mixed-valence states of europium (Eu)-incorporated CH(NH2)2PbI3 (FAPbI3) and CH3NH3PbI3 (MAPbI3) perovskite crystals on electronic structures were investigated by first-principles calculation.

Effects of Co-Addition of Copper, Sodium and Ethylammonium to CH3NH3PbI3 Perovskite Compound

“…Calculations for the partial substitutional structure model were also performed [39][40][41]. The partial substitution structure model used in the calculations is shown in Fig.…”

Effects of Adding Alkali Metals and Organic Cations to Cu-Based Perovskite Solar Cells

“…The cut-off energy of the planar wave-function was set to 80 eV for the structural optimization and it was set to 25 eV for the other calculations. A 4 × 4 × 4 k-point mesh was used for calculations of all structures [46][47][48].…”

Additive Effects of Guanidinium Iodide on CH3NH3PbI3 Perovskite Solar Cells

“…The band structures, effective masses, [ 42–44 ] and bandgaps were analyzed for the Brillouin zone of the perovskite crystal along the directions of the wave vector. Paths for the MA 0.875 GA 0.125 PbI 3 perovskite crystal were set as follows: Γ (0, 0, 0) → X (0, 1/2, 0) → M (1/2, 1/2, 0) → Γ→ R (1/2, 1/2, 1/2) → X | M → R .…”

“…Structure models for MAPbI 3 (a ¼ 6.277 Å) and MA 0.875 GA 0.125 PbI 3 (a ¼ 6.294 Å) with cubic symmetry were constructed using 2 Â 2 Â 2 supercells as the initial unit cells, and were utilized for the band calculation. The band structures, effective masses, [42][43][44] and bandgaps were analyzed for the Brillouin zone of the perovskite crystal along the directions of the wave vector. Paths for the MA 0.875 GA 0.125 PbI 3 perovskite crystal were set as follows:…”