Table 1 Selected 10 perovskite compounds
From: Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics
Formula | \(\Delta {H}_{{\rm{decomp}}}-T\Delta {S}_{{\rm{mix}}}\) (meV atom−1) | τ | Egap(eV) | \({E}_{{\rm{gap}}}^{{\rm{PBE}}0}\) (eV) | \({m}_{{\rm{e}}}^{* }({m}_{{\rm{e}}}\)) | \({m}_{{\rm{h}}}^{* }\)(\({m}_{{\rm{e}}})\) | SLME (%)@ 1μm | |||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
CGCNN | PBESol | CGCNN | PBESol | min | max | min | max | |||||
CsGe0.5625Sn0.4375Br3 | −98.18 | −98.58 | 4.00 | 0.07 | 0.11 | 1.39 | 0.06 | 0.11 | 0.04 | 0.05 | 36.26 | |
CsGe0.3125Sn0.6875I3 | −46.58 | −47.46 | 4.17 | 0.17 | 0.20 | 1.34 | 0.07 | 0.10 | 0.05 | 0.06 | 36.40 | |
CsPb0.3125Sn0.6875Br3 | −78.19 | −78.36 | 4.05 | 0.41 | 0.41 | 1.73 | 0.13 | 0.16 | 0.01 | 0.11 | 28.53 | |
CsGe0.375Pb0.625I3 | −29.73 | −30.94 | 4.17 | 0.49 | 0.53 | 1.77 | 0.11 | 0.14 | 0.11 | 0.14 | 29.33 | |
CsGe0.0625Pb0.3125Sn0.625Br3 | −84.17 | −83.95 | 4.01 | 0.38 | 0.39 | 1.71 | 0.12 | 0.16 | 0.09 | 0.10 | 28.96 | |
CsGe0.4375Pb0.0625Sn0.5Br3 | −98.20 | −98.23 | 3.95 | 0.10 | 0.18 | 1.48 | 0.08 | 0.10 | 0.05 | 0.06 | 34.58 | |
CsGe0.25Pb0.5625Sn0.1875I3 | −42.97 | −44.17 | 4.17 | 0.46 | 0.50 | 1.71 | 0.12 | 0.15 | 0.11 | 0.14 | 30.20 | |
CsGe0.5625Hg0.3125Sn0.125Cl3 | −103.41 | −108.21 | 3.88 | 0.12 | 0.33 | 1.75 | 0.27 | 1.86 | 0.26 | 0.59 | 21.18 | |
CsCd0.0625Ge0.25Pb0.5Sn0.1875I3 | −46.57 | −44.17 | 4.17 | 0.48 | 0.55 | 1.75 | 0.12 | 0.20 | 0.12 | 0.18 | 28.82 | |
CsCd0.125Ge0.5625Hg0.1875Sn0.125Cl3 | −106.60 | −110.31 | 3.89 | 0.31 | 0.44 | 1.87 | 0.36 | 1.91 | 0.22 | 0.46 | 20.83 | |
