DFT using VASP at the HSE06 level
DFT model of ZnPIm · Model
Plane-wave cutoff 400 eV; Gamma-centred k-mesh with k-spacing 0.25 A^-1.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated direct band gap | 2.88 eV | — | — | Text Exact Reported | main p.4 · 2.1. Synthesis, Structure and Characterization · Figure 2f |
| VBM and CBM localisation | VBM primarily localized on Zn and O atoms; CBM mainly localized on imidazolium molecules. | — | — | Text Qualitative | main p.4 · 2.1. Synthesis, Structure and Characterization · Figure 2g-h |