1. Summary of Calculated Lattice Parameters for Various Doped CsPbBr3 Structures, Including Magnetic Moment (M), Lattice Constant (a), Average Bond Lengths (Cs–Br, Pb–Br, Cs–Pb), Volume Change After Doping (ΔV), Goldschmidt Tolerance Factor (t), and Doping Formation Energy (E F) .
| compound | M (μB) | a (Å) | Cs–Br | Pb–Br | Cs–Pb | ΔV (%) | t | E F (eV) |
|---|---|---|---|---|---|---|---|---|
| CsPbBr3 | 0.000 | 5.992 | 4.237 | 2.996 | 5.189 | 0.00 | 0.815 | |
| Na (A) | 0.000 | 5.985 | 4.241 | 2.993 | 5.185 | –0.34 | 0.797 | 1.73 |
| K (A) | 0.000 | 5.985 | 4.239 | 2.993 | 5.184 | –0.34 | 0.807 | 0.63 |
| Rb (A) | 0.000 | 5.986 | 4.235 | 2.993 | 5.184 | –0.29 | 0.811 | 0.41 |
| VCs (A) | 0.000 | 5.953 | 4.182 | 2.981 | 5.158 | –1.96 | 0.768 | 3.82 |
| Ag1+ (B) | 0.000 | 5.927 | 4.194 | 2.974 | 5.169 | –3.23 | 0.816 | 2.66 |
| Al3+ (B) | 0.000 | 5.936 | 4.200 | 3.014 | 5.153 | –2.80 | 0.837 | 1.76 |
| Ba (B) | 0.000 | 6.050 | 4.279 | 3.013 | 5.226 | 2.94 | 0.810 | –3.09 |
| Bi3+ (B) | 0.000 | 5.997 | 4.241 | 3.002 | 5.192 | 0.26 | 0.820 | 1.88 |
| Ga3+ (B) | 0.000 | 5.936 | 4.198 | 2.987 | 5.154 | –2.76 | 0.834 | 2.10 |
| Mn (B) | 4.400 | 5.930 | 4.194 | 2.994 | 5.154 | –3.09 | 0.829 | –7.64 |
| Na1+ (B) | 0.000 | 5.940 | 4.207 | 2.972 | 5.193 | –2.55 | 0.820 | 0.35 |
| Nb3+ (B) | 1.885 | 5.941 | 4.202 | 3.002 | 5.152 | –2.54 | 0.830 | 2.87 |
| Ni (B) | 1.380 | 5.915 | 4.186 | 2.998 | 5.152 | –3.80 | 0.831 | 3.00 |
| Sn (B) | 0.000 | 5.980 | 4.229 | 2.995 | 5.179 | –0.58 | 0.820 | 0.61 |
| VPb (B) | 0.000 | 5.927 | 4.204 | 2.956 | 5.200 | –3.23 | 0.855 | 5.12 |
| F (X) | 0.000 | 5.983 | 4.211 | 3.011 | 5.179 | –1.69 | 0.816 | –1.61 |
| Cl (X) | 0.000 | 5.995 | 4.229 | 2.994 | 5.180 | –0.53 | 0.815 | –0.20 |
| I (X) | 0.000 | 5.991 | 4.247 | 3.000 | 5.205 | 0.90 | 0.815 | 0.38 |
| IBr | 0.000 | 5.967 | 4.142 | 3.010 | 5.183 | –0.67 | 0.812 | –0.01 |
| VBr (X) | 0.000 | 6.015 | 4.234 | 3.000 | 5.198 | 0.37 | 0.818 | 3.32 |
a
Doping site positions are indicated in parentheses: (A) for site A, (B) for site B, and (X) for site X. Defects include Cs, Pb, and Br vacancies (VCs, VPb, VBr), and Br interstitials (IBr). Doping concentrations are 12.5% for sites A and B, and 4.17% for site X.