Table 1 Surface calculation data of CoS2, CoS, and CoS2/CoS
Materials | Typical surface | Space group | Lattice parameters | Ead (Polysulfide)/eV | Ead (Iodide)/eV | |||||
|---|---|---|---|---|---|---|---|---|---|---|
S62− | S42− | S22− | S2− | I3− | I2 | I | ||||
CoS2 | (200) | Pa-3 (205) | a = b = c = 5.506 | −0.32 | −0.24 | −0.16 | −0.11 | −1.47 | −0.18 | −0.10 |
CoS | (102) | P63/mmc (194) | a = b = 3.347, c = 5.139 | −0.28 | −0.19 | −0.11 | −0.07 | −1.23 | −0.13 | −0.07 |
CoS2/CoS heterojunction | CoS2 (200)/CoS (102) | — | — | −0.63 | −0.57 | −0.34 | −0.22 | −2.13 | −0.44 | −0.22 |
