Computational Modelling — Tuning the Structure-Property Relationships of Metallophthalocyanine-Based Two-Dimensional Conductive Metal-Organic Frameworks with Different Metal Linkages

4 measurement groups · 7 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

CuPc-O-Cu DFT model system · Model

Modelled periodic framework electronic band structure; Figure 5d compares all materials in out-of-plane stacking direction.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSEsol out-of-plane electronic gap annotation	1.41 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5d

CuPc-O-Cu DFT model system · Model

520 eV cutoff; PBEsol geometry optimisation; 2 x 2 x 4 gamma-centred k-mesh; DFT+U for Ni/Cu; Grimme D3; HSEsol band structures along Gamma-Z.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuPc-O-Cu out-of-plane electronic gap, compressed interlayer spacing	compressed by 0.15 A: 0.86 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5c
CuPc-O-Cu out-of-plane electronic gap, equilibrium interlayer spacing	equilibrium: 1.41 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5c
CuPc-O-Cu out-of-plane electronic gap, expanded interlayer spacing	expanded by 0.15 A: 1.52 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5c
computed dominant charge-transport pathway	dispersive metallic bands in the through-space pi-stacking direction; flat bands in in-plane direction	—	—	Text Qualitative	main p.8 · Results and Discussion · Figure 5

CuPc-O-Ni DFT model system · Model

Modelled periodic framework electronic band structure; Figure 5d compares all materials in out-of-plane stacking direction.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSEsol out-of-plane electronic gap annotation	1.41 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5d

CuPc-O-Zn DFT model system · Model

Modelled periodic framework electronic band structure; Figure 5d compares all materials in out-of-plane stacking direction.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSEsol out-of-plane electronic gap annotation	1.54 eV	—	—	Figure Axis Approximate	main p.18 · Figure · Figure 5d