DFT band-structure calculation using GPAW/ASE, PAW, PBEsol structural optimisation and revised-PBE electronic band structure
Cu-THQ DFT model unit cell · Model
Double-zeta planewave basis, 400 eV kinetic-energy cutoff; 1x1x3 k-point mesh for structural optimisation and 5x5x5 mesh for electronic band structure; convergence forces <0.01 eV/A.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Cu-THQ X-Gamma effective mass relative to Zn-THQ | 20% lower effective electron mass along X-Gamma in Cu-THQ than Zn-THQ | 0.8 relative_effective_mass_vs_Zn-THQ | — | Text Rounded Reported | 21056 · 3.5. Electronic Structure Predicted by DFT · Figure 4a,b |
| Cu-THQ effective electron mass along X-Gamma | m* = 0.37 me from Figure 4a | — | figure-label read | Figure Axis Rounded Reported | 21055 · 3.5. Electronic Structure Predicted by DFT · Figure 4a |
| Cu-THQ effective electron mass along Y-Gamma | 4.7 me | — | — | Text Rounded Reported | 21056 · 3.5. Electronic Structure Predicted by DFT · Figure 4a |
| Cu-THQ effective electron mass along Z-Gamma | 3.5 me | — | — | Text Rounded Reported | 21056 · 3.5. Electronic Structure Predicted by DFT · Figure 4a |
| DFT valence-band Fermi-level crossing | For each MOF, the valence band crosses the respective Fermi level, indicating ground-state conductivity is thermodynamically possible | — | — | Text Qualitative | 21056 · 3.5. Electronic Structure Predicted by DFT · Figure 4a,b |