Table 1.
The spacegroup (SG), the lattice constants (a, b, c in Å, α, β, γ in °), bandgaps computed with HSE06 functional ( in eV), the MP material-id (mp-id) and the ICSD-id for all 52 materials which emerge as suitable photocathodes from the screening are listed in the table
| Formula | SG | a | b | c | α | β | γ | mp-id | ICSD-id | Exp | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| TiO2 | P42/mnm | 2.97 | 4.65 | 4.65 | 90.0 | 90.0 | 90.0 | 3.2 (D) | mp-2657 | 202240 | Y [33] |
| TiO2 | C2/c | 3.82 | 3.82 | 5.43 | 109.7 | 109.7 | 90.1 | 3.5 (I) | mp-34688 | None | N |
| TiO2 | I41/amd | 3.81 | 3.81 | 5.56 | 110.0 | 110.0 | 90.0 | 3.5 (I) | mp-390 | 202242 | Y63 |
| SrTiO3 | Pm3̄m | 3.95 | 3.95 | 3.95 | 90.0 | 90.0 | 90.0 | 3.2 (I) | mp-5229 | 80872 | Y35 |
| NaTaO3 | Pm3̄m | 3.98 | 3.98 | 3.98 | 90.0 | 90.0 | 90.0 | 3.1 (I) | mp-4170 | 88378 | Y64 |
| Ta2SnO6 | Cc | 4.92 | 5.62 | 9.06 | 91.4 | 105.8 | 90.0 | 3.1 (I) | mp-556489 | 54078 | N |
| CeO2 | Fm3̄m | 3.87 | 3.87 | 3.87 | 60.0 | 60.0 | 60.0 | 3.5 (I) | mp-20194 | 164225 | Y65 |
| CeThO4 | P4/mmm | 3.92 | 7.84 | 6.79 | 30.0 | 54.7 | 60.0 | 3.2 (I) | mp-36734 | None | N |
| Ca4As2O | I4/mmm | 4.57 | 4.57 | 8.39 | 105.8 | 105.8 | 90.0 | 2.0 (I) | mp-8789 | 68203 | N |
| VOF | P21/c | 5.19 | 5.00 | 5.10 | 90.0 | 101.8 | 90.0 | 2.7 (D) | mp-768037 | None | N |
| VOF | Pmmn | 3.87 | 3.17 | 6.28 | 90.0 | 90.0 | 90.0 | 2.7 (I) | mp-764309 | None | N |
| AlAs | F3̄m | 4.05 | 4.05 | 4.05 | 60.0 | 60.0 | 60.0 | 2.1 (I) | mp-2172 | 606009 | N |
| AlAs | P63mc | 4.05 | 4.05 | 6.65 | 90.0 | 90.0 | 120.0 | 2.4 (I) | mp-8881 | 67771 | N |
| SiAs | C2/m | 3.70 | 9.06 | 10.23 | 111.8 | 90.0 | 101.8 | 2.1 (I) | mp-1863 | 43227 | N |
| Cd2AsCl2 | P21/c | 8.00 | 8.22 | 9.37 | 90.0 | 90.0 | 116.9 | 1.8 (I) | mp-27776 | 26013 | N |
| BeSiAs2 | I4̄2d | 5.38 | 5.38 | 6.57 | 114.2 | 114.2 | 90.0 | 1.7 (D) | mp-1009087 | None | N |
| MgSiAs2 | I4̄2d | 5.95 | 5.95 | 6.88 | 115.6 | 115.6 | 90.0 | 1.9 (D) | mp-1016197 | 182367 | N |
| LiMgAs | F4̄3m | 4.39 | 4.39 | 4.39 | 60.0 | 60.0 | 60.0 | 2.0 (I) | mp-12558 | 107954 | N |
| NaCaAs | F4̄3m | 4.93 | 4.93 | 4.93 | 60.0 | 60.0 | 60.0 | 2.2 (I) | mp-961685 | None | N |
| CdHgAsBr | Pmma | 4.80 | 11.06 | 10.21 | 90.0 | 90.0 | 90.0 | 1.8 (I) | mp-569454 | 240354 | N |
| AlSb | F4̄3m | 4.41 | 4.41 | 4.41 | 60.0 | 60.0 | 60.0 | 1.8 (I) | mp-2624 | 609288 | N |
| Rb3Sb2Au3 | R3̄m | 8.29 | 8.29 | 8.29 | 47.4 | 47.4 | 47.4 | 1.7 (D) | mp-9274 | 78978 | N |
| MoSe2 | P63/mmc | 3.33 | 3.33 | 15.45 | 90.0 | 90.0 | 120.0 | 1.9 (D) | mp-1634 | 49800 | Y25 |
| MoSe2 | P63/mmc | 3.33 | 3.33 | 14.27 | 90.0 | 90.0 | 120.0 | 1.9 (I) | mp-1018807 | 644346 | N |
| MoSe2 | R3m | 7.61 | 7.61 | 7.61 | 25.3 | 25.3 | 25.3 | 1.9 (I) | mp-7581 | 16948 | N |
| WSe2 | P63/mmc | 3.33 | 3.33 | 15.07 | 90.0 | 90.0 | 120.0 | 1.9 (I) | mp-1821 | 40752 | Y25 |
| ZnSe | F4̄3m | 4.06 | 4.06 | 4.06 | 60.0 | 60.0 | 60.0 | 2.3 (D) | mp-1190 | 652224 | Y26 |
| Zn(GaSe2)2 | I4̄ | 5.64 | 5.64 | 6.81 | 114.5 | 114.5 | 90.0 | 2.3 (D) | mp-15776 | 168594 | N |
| CsYZnSe3 | Cmcm | 4.18 | 8.37 | 11.03 | 90.0 | 90.0 | 104.5 | 3.1 (D) | mp-574620 | 280847 | N |
| CsGaSe3 | P21/c | 6.91 | 7.97 | 13.30 | 90.0 | 90.0 | 106.5 | 2.8 (I) | mp-510283 | 98670 | N |
| GaSe | P63/mmc | 3.82 | 3.82 | 17.75 | 90.0 | 90.0 | 120.0 | 2.1 (I) | mp-1943 | 63122 | N |
| GaSe | R3m | 9.13 | 9.13 | 9.13 | 24.1 | 24.1 | 24.1 | 2.1 (I) | mp-11342 | 73388 | N |
| Ga2Se3 | Cc | 6.81 | 6.77 | 6.90 | 81.0 | 60.4 | 71.4 | 1.9 (D) | mp-1340 | 37168 | N |
| Ga2TeSe2 | I41md | 7.44 | 7.44 | 7.61 | 119.3 | 119.3 | 90.0 | 2.5 (D) | mp-28423 | 64617 | N |
| Cs2Cd3Te4 | Ibam | 6.89 | 10.92 | 10.92 | 75.9 | 71.6 | 71.6 | 2.3 (D) | mp-567386 | 90369 | N |
| CsLaCdTe3 | Cmcm | 4.72 | 8.98 | 12.31 | 90.0 | 90.0 | 105.2 | 2.4 (D) | mp-12491 | 173316 | N |
| LiInTe2 | I4̄r2d | 6.54 | 6.54 | 7.88 | 114.5 | 114.5 | 90.0 | 2.1 (D) | mp-20782 | 639906 | N |
| RbInTe2 | I4/mcm | 7.42 | 7.42 | 7.42 | 104.9 | 104.9 | 119.1 | 1.8 (I) | mp-22255 | 75346 | N |
| Sr(InTe2)2 | I4/m | 7.21 | 7.21 | 7.21 | 104.5 | 104.5 | 119.8 | 1.7 (I) | mp-35663 | None | N |
| RbAuTe | Pmma | 5.25 | 6.01 | 7.40 | 90.0 | 90.0 | 90.0 | 1.7 (D) | mp-9008 | 71652 | N |
| ZnTe | P31 | 4.37 | 4.37 | 10.70 | 90.0 | 90.0 | 120.0 | 2.0 (D) | mp-571195 | 80076 | N |
| ZnTe | P63mc | 4.37 | 4.37 | 7.18 | 90.0 | 90.0 | 120.0 | 2.1 (D) | mp-8884 | 67779 | N |
| ZnTe | F4̄3m | 4.37 | 4.37 | 4.37 | 60.0 | 60.0 | 60.0 | 2.1 (D) | mp-2176 | 41984 | Y41 |
| Zn(GaTe2)2 | I4̄ | 6.07 | 6.07 | 7.39 | 114.3 | 114.3 | 90.0 | 1.8 (I) | mp-15777 | 44888 | N |
| Cd(GaTe2)2 | I4̄ | 6.27 | 6.27 | 7.47 | 114.8 | 114.8 | 90.0 | 1.8 (D) | mp-13949 | 25646 | N |
| GaTe | C2/m | 4.15 | 9.35 | 10.82 | 106.1 | 90.0 | 102.8 | 1.7 (D) | mp-542812 | 153456 | N |
| YbTe | Fm3̄m | 4.50 | 4.50 | 4.50 | 60.0 | 60.0 | 60.0 | 2.1 (I) | mp-1779 | 653185 | N |
| GaTeCl | Pnnm | 4.16 | 5.98 | 15.91 | 90.0 | 90.0 | 90.0 | 3.0 (D) | mp-27449 | 15582 | N |
| InTeBr | P21/c | 7.84 | 7.74 | 8.54 | 90.0 | 117.2 | 90.0 | 2.6 (D) | mp-29236 | 100705 | N |
| BiTeBr | P3m1 | 4.36 | 4.36 | 6.91 | 90.0 | 90.0 | 120.0 | 1.8 (I) | mp-33723 | None | N |
| Hg3(TeBr)2 | I213 | 8.59 | 8.59 | 8.59 | 109.5 | 109.5 | 109.5 | 2.5 (D) | mp-27853 | 27402 | N |
| ZrVF6 | Fm3̄m | 5.87 | 5.87 | 5.87 | 60.0 | 60.0 | 60.0 | 3.3 (I) | mp-557686 | 73354 | N |
Materials with reported activity for CO2 reduction are denoted in the Exp column as Y along with the corresponding reference and N otherwise. Direct and indirect bandgaps are denoted (D) and (I), respectively, in the column