Table 1 The calculated lattice parameters, formation energy (Ef), and band gap of FAPbI3, with Bi substituted for Pb and Bi substituted for FA, in the cubic Pm-3 m and hexagonal P6₃/m phases of FAPbI3.
From: Characterization of Bi-doped FAPbI3 perovskite films investigated by X-ray absorption spectroscopy
Compounds | Space group | Lattice parameters | Ef (eV) | Bandgap (eV) | ||
|---|---|---|---|---|---|---|
a(Å) | b(Å) | c(Å) | ||||
FAPbI3 | Pm-3 m | 6.469,6,325a,6.362b ,6.352c,6.386d | 6.299, 6.496a | 6.394 6.325a | 1.43, 1.43a,0.41e,1.47f. | |
Bi substitutes Pb | Pm-3 m | 6.502 | 6.328 | 6.498 | 1.01 | 0.76 |
Bi substitutes FA | Pm-3 m | 6.284 | 6.755 | 6.288 | 3.13 | 1.92 |
FAPbI3 | P63/m | 16.539 | 16.539 | 7.620 | 1.91 | |
Bi substitutes Pb | P63/m | 16.704 | 16.704 | 7.351 | 1.45 | 1.94 |
Bi substitutes FA | P63/m | 16.459 | 16.514 | 7.311 | 2.36 | 2.03 |
