Table 3 Calculated lattice constant (a and b), interlayer distance (d), electronic band gap (EgPBE), conduction band offset (CBO) and power conversion efficiency (PCE) for different heterostructures.
Heterostructure | a (Å) | b (Å) | d (Å) | EgPBE (eV) | CBO (eV) | PCE (%) |
|---|---|---|---|---|---|---|
SSA | 3.82 | 3.82 | 3.07 | 1.103 | 0.176 | 12.8 |
SSB | 3.83 | 3.83 | 3.03 | 1.176 | 0.604 | 6.8 |
SSC | 3.84 | 3.84 | 3.01 | 1.304 | 0.426 | 12.9 |
SeSeA | 3.84 | 3.84 | 3.22 | 1.238 | 0.492 | 10.3 |
SeSeB | 3.83 | 3.83 | 3.18 | 1.039 | 0.271 | 16.2 |
SeSeC | 3.82 | 3.82 | 3.16 | 1.035 | 0.272 | 12.7 |
SSeB | 3.82 | 3.82 | 3.11 | 1.065 | 0.217 | 14.6 |
SSeA | 3.83 | 3.83 | 3.14 | 1.042 | 0.241 | 13.6 |
SSeC | 3.83 | 3.83 | 3.08 | 1.164 | 0.613 | 6.4 |
SSeB’ | 3.84 | 3.84 | 3.11 | 1.157 | 0.575 | 6.9 |
