Computational Modelling — Nanorods of a novel highly conductive 2D metal-organic framework based on perthiolated coronene for thermoelectric conversion

2 measurement groups · 3 results

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

ABC-stacked bulk Ni-PTC PBE model · Model

Bulk crystal model with ABC stacking.

Geometry: bulk model
Context: pristine Ni-PTC computational model
Measurement source: 5 · Electronic structure simulation and characterizations · Fig. 4c,d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated bulk electronic character	Bulk crystal displays a metallic-like band structure with Fermi level crossing several bands.	—	—	Text Qualitative	5 · Electronic structure simulation and characterizations · Fig. 4c

Single-layer Ni-PTC PBE model · Model

800 eV cutoff; single-layer Ni-PTC simulated with vacuum layer larger than 12 A.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated monolayer conducting bandwidth	conducting bandwidth = 0.78 eV	—	—	Text Exact Reported	5 · Electronic structure simulation and characterizations · Fig. 4a
Calculated monolayer valence bandwidth	valence bandwidth = 0.58 eV	—	—	Text Exact Reported	5 · Electronic structure simulation and characterizations · Fig. 4a