Table 1. Electrostatic Lattice Energy and Site Madelung Potentials for a Range of ABX3 Perovskite Structures (Cubic Lattice, a = 6.00 Å) Assuming the Formal Oxidation State of Each Speciesa.
| stoichiometry | Elattice (eV/cell) | VA (V) | VB (V) | VX (V) |
|---|---|---|---|---|
| I–V–VI3 | –140.48 | –8.04 | –34.59 | 16.66 |
| II–IV–VI3 | –118.82 | –12.93 | –29.71 | 15.49 |
| III–III–VI3 | –106.92 | –17.81 | –24.82 | 14.33 |
| I–II–VII3 | –29.71 | –6.46 | –14.85 | 7.75 |
a
The hybrid halide perovskites are of type I–II–VII3. Calculations are performed using the code GULP.