Table 2 Comparison between PBE0-calculated and experimental bandgap (\({E}_{{\rm{gap}}}^{{\rm{PBE}}0}\) and \({E}_{{\rm{gap}}}^{\exp }\), respectively) of compounds in Table 1

From: Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics

Formula

\({E}_{{\rm{gap}}}^{{\rm{PBE}}0}({\rm{eV}})\)

Formula

\({E}_{{\rm{gap}}}^{\exp }({\rm{eV}})\)

CsGe0.5625Sn0.4375Br3

1.39

CsGe0.5Sn0.5Br3

2.042

CsGe0.3125Sn0.6875I3

1.34

CsGe0.5Sn0.5I3

1.5043

CsPb0.3125Sn0.6875Br3

1.73

CsPb0.3Sn0.7Br3

1.8344

CsGe0.375Pb0.625I3

1.77

CsGe0.1Pb0.9I3

1.69845