Computational Modelling — Electrically Conducting Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways

Measurement evidence

Computational Modelling

Electrically Conducting Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways · Zhang S., Zhang W., Yadav A. et al. · Advanced Electronic Materials · 2025 · e00319

2 measurement groups · 3 results

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

DFT band structure and density of states; PAW/PBE-D3 in VASP

Density functional theory

AA-stacked CDL-MOF1 DFT model · Model

Plane-wave cutoff 400 eV; D3 vdW correction; Gamma-centred 2 x 2 x 8 k-point mesh; Gaussian smearing 0.05 eV; energy convergence 1e-6 eV; force criterion 0.02 eV A-1.

Geometry: AA-stacked model
Context: computational model system
Measurement source: p004 / SI p.S3 · Computational Studies · Figure 6a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AA-stacked CDL-MOF1 intrinsic metallic behaviour	bands crossing EF and non-zero DOS at EF = 0 eV	—	—	Text Qualitative	p006 / article p.6 · Results and Discussion · Figure 6a
AA stacking has more energy-dispersed c-direction bands than AB stacking	AA c-direction bands are more energy dispersed than AB-stacking mode	—	—	Text Qualitative	p006 / article p.6 · Results and Discussion · Figure 6

DFT band structure and density of states; PAW/PBE-D3 in VASP

Density functional theory

AB-stacked CDL-MOF1 DFT model · Model

Plane-wave cutoff 400 eV; D3 vdW correction; Gamma-centred 2 x 2 x 8 k-point mesh; Gaussian smearing 0.05 eV; energy convergence 1e-6 eV; force criterion 0.02 eV A-1.

Geometry: AB-stacked model
Context: computational model system
Measurement source: p004 / SI p.S3 · Computational Studies · Figure 6b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AB-stacked CDL-MOF1 intrinsic metallic behaviour	bands crossing EF and non-zero DOS at EF = 0 eV	—	—	Text Qualitative	p006 / article p.6 · Results and Discussion · Figure 6b