DFT using VASP 5.4.1, PAW, HSE06, Grimme-D2; VASPKIT band paths
Cu3BHT DFT valence-state model series · Model
500 eV plane-wave cutoff; 2 x 3 x 4 Gamma-centred K-point grid for geometry optimization; Cu+/Cu2+ states adjusted via NELECT.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT bandgap for Cu2+/Cu+ ratio 0:3 | ~0.4 eV | — | — | Text Approximate | 2 · Synthesis and characterization · Fig. 1h |
| In-plane electron effective mass | 0.888 m0 | — | — | Text Exact Reported | 11 · Supplementary Fig. 7 · Supplementary Fig. 7 |
| In-plane hole effective mass | 0.223 m0 | — | — | Text Exact Reported | 11 · Supplementary Fig. 7 · Supplementary Fig. 7 |
| Reduced effective mass used in main-text mobility calculation | m* = 0.187 m0 | — | — | Text Exact Reported | 5 · Crossover from non-equilibrium to quasi-equilibrium regime · Fig. 3 |
| Electron-hole reduced effective mass reported in SI | 0.178 m0 | — | — | Text Exact Reported | 11 · Supplementary Fig. 7 · Supplementary Fig. 7 |