Calculated and experimental band gaps, with calculated light hole mass ranges. The orbitals comprising the VBM and CBM are also listed. Samples are listed in order of decreasing band gap size.
| Band gap/eV | HSE06 optical band gap/eV | Light hole mass/me | VBM composition | CBM composition | |
|---|---|---|---|---|---|
| Ba3Sc2O5Cu2S2a | 3.27a | 3.24 | 0.6–0.64 | S 2p | Ba 5d, Cu 4s |
| Ba3Y2O5Cu2Se2 | b | 3.04 | 0.46–0.5 | Se 3p | Ba 5d, Cu 4s |
| Ba3Sc2O5Cu2Se2 | 3.09 | 2.95 | 0.45 | Se 3p | Ba 5d, Cu 4s |
| Ba3Y2O5Ag2Se2a | b | 2.63 | 0.46–0.48 | Se 3p | Ag 5s |
| Ba3Sc2O5Ag2Se2 | 2.58 | 2.60 | 0.44–0.56 | Se 3p | Ag 5s |
| Ba3In2O5Cu2S2a | 1.77a | 1.84 | 0.54–0.56 | S 2p | In 5s |
| Ba3In2O5Ag2Se2 | 1.44 | 1.58 | 0.37–0.56 | Se 3p | In 5s |
| Ba3In2O5Cu2Se2a | 1.32a | 1.48 | 0.40–0.49 | Se 3p | In 5s |
a
Previously reported.
b
Uncertainty due to sample air sensitivity. Light hole effective masses for the newly reported compounds are broken down further by reciprocal space direction in Table S5 (ESI).