Measurement evidence
Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60 · Granados-Tavera K., Montenegro-Pohlhammer N., Cardenas-Jiron G. · Surfaces and Interfaces · 2023 · 103002
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
1 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.92 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
1@C60 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.48 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
2 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.95 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
2@C60 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.64 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
3 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 1.01 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
3@C60 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.66 eV | — | — | Figure Axis Exact Reported | 4 · 3.2 Electronic Properties · Fig. 3 |
4 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.83 eV | — | — | Figure Axis Exact Reported | 5 · 3.2 Electronic Properties · Fig. 3 |
4@C60 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.71 eV | — | — | Figure Axis Exact Reported | 5 · 3.2 Electronic Properties · Fig. 3 |
5 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.94 eV | — | — | Figure Axis Exact Reported | 5 · 3.2 Electronic Properties · Fig. 3 |
5@C60 · Model
X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| direct band gap | 0.45 eV | — | — | Figure Axis Exact Reported | 5 · 3.2 Electronic Properties · Fig. 3 |
1@C60 · Model
Black total DOS; red C60 p orbitals; blue ligand p orbitals; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| frontier orbital contribution | HOCO mainly ligand p orbitals; LUCO mainly C60 p orbitals | — | — | Qualitative Qualitative | 8 · 3.2 Electronic Properties · Fig. 4 |
2@C60 · Model
Black total DOS; red C60 p orbitals; blue ligand p orbitals; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| frontier orbital contribution | HOCO mainly ligand p orbitals; LUCO mainly C60 p orbitals | — | — | Qualitative Qualitative | 8 · 3.2 Electronic Properties · Fig. 4 |
3@C60 · Model
Black total DOS; red C60 p orbitals; blue ligand p orbitals; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| frontier orbital contribution | HOCO mainly ligand p orbitals; LUCO mainly C60 p orbitals | — | — | Qualitative Qualitative | 8 · 3.2 Electronic Properties · Fig. 4 |
4@C60 · Model
Black total DOS; red C60 p orbitals; blue ligand p orbitals; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| frontier orbital contribution | LUCO mainly ligand p orbitals due to NO2 acceptor substituent | — | — | Qualitative Qualitative | 8 · 3.2 Electronic Properties · Fig. 4 |
5@C60 · Model
Black total DOS; red C60 p orbitals; blue ligand p orbitals; Fermi level indicated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| frontier orbital contribution | HOCO mainly ligand p orbitals; LUCO mainly C60 p orbitals | — | — | Qualitative Qualitative | 8 · 3.2 Electronic Properties · Fig. 4 |
1@C60 · Model
Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| counterpoise-corrected interaction energy (PBE) | 0.31 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
| counterpoise-corrected interaction energy (PBE+D3)Marked as a best value within this paper | -0.78 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
| counterpoise-corrected interaction energy (PBES) | 0.01 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
| non-counterpoise-corrected interaction energy (PBE) | -0.21 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
| non-counterpoise-corrected interaction energy (PBE+D3) | -1.33 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
| non-counterpoise-corrected interaction energy (PBES) | -0.42 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
2@C60 · Model
Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| counterpoise-corrected interaction energy (PBE+D3)Marked as a best value within this paper | -0.69 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
3@C60 · Model
Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| counterpoise-corrected interaction energy (PBE+D3)Marked as a best value within this paper | -0.98 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
4@C60 · Model
Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| counterpoise-corrected interaction energy (PBE+D3)Marked as a best value within this paper | -0.96 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
5@C60 · Model
Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| counterpoise-corrected interaction energy (PBE+D3)Marked as a best value within this paper | -1.25 eV | — | — | Table Exact Reported | 3 · 3.2 Electronic Properties · Table 2 |
1 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 11.55 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.6 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.74 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.19 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.39 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.06 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
1@C60 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 12.11 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.46 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.47 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.14 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.36 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.62 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| pore size measured between core Zn metals | 12.1 angstrom | — | — | Text Exact Reported | 6 · 3.1 Molecular Structure |
2 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 11.59 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.86 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.72 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.22 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.38 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.12 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
2@C60 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 12.13 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.68 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.37 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.25 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.36 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.29 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
3 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 11.71 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.73 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.65 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.22 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.39 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.14 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
3@C60 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 12.96 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.27 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 14.55 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 94.4 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.35 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.43 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
4 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 11.57 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.62 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.72 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.27 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.39 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
4@C60 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 12.98 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.98 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 14.59 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.39 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.35 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.23 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
5 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 11.66 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 92.39 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 15.68 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 95.49 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.35 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.13 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
5@C60 · Model
Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| lattice parameter a | 12.85 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter alpha | 94.67 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter b | 14.67 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter beta | 93.11 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter c | 27.17 angstrom | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
| lattice parameter gamma | 90.54 degree | — | — | Table Exact Reported | 3 · Results and Discussion · Table 1 |
1@C60 · Model
SI Fig. 6S compares transmission spectra and PDOS for full cluster 1 and 1@C60.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| full-cluster transmission/PDOS support | 1 and 1@C60 transmission/PDOS plotted; p orbitals belong to the cluster used in the devices | — | — | Qualitative Qualitative | 9 · Supporting Information · Figure 6S |
1@C60_wl · Model
SI Fig. 8S compares transmission spectra and PDOS for reduced clusters 1_wl and 1@C60_wl.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| reduced-cluster transmission/PDOS support | 1_wl and 1@C60_wl transmission/PDOS plotted with signals closer to the Fermi level than full clusters | — | — | Qualitative Qualitative | 10 · Supporting Information · Figure 8S |
1@C60 · Model
Maximum transmission energy -1.6 eV
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| transmission orbital localisation | large charge localisation in Zn-O clusters and lesser extent in linkers | — | — | Qualitative Qualitative | 9 · 3.4 Charge transport properties in molecular junction system · Fig. 5 |
1@C60_wl · Model
Transmission function at -0.6 eV to Fermi level
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| transmission orbital delocalisation | orbitals delocalised throughout porphyrin; signal mainly HOMO-1 | — | — | Qualitative Qualitative | 9 · 3.4 Charge transport properties in molecular junction system · Fig. 6 |