Computational Modelling — High-mobility band-like charge transport in a semiconducting two-dimensional metal–organic framework

Measurement evidence

Computational Modelling

High-mobility band-like charge transport in a semiconducting two-dimensional metal–organic framework · Dong R., Han P., Arora H. et al. · Nature Materials · 2018 · 1027-1032

1 measurement group · 8 results

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

VASP plane-wave DFT; PBE functional with D2 dispersion; PAW; DFT+U using Dudarev approach

Density functional theory

DFT inclined AA-stacked Fe3(THT)2(NH4)3 multilayer model · Model

U = 4 eV and J = 1 eV; geometry cutoff 500 eV; electronic cutoff 800 eV; spin polarisation; Gamma-centred 2x2x15 k-mesh for 3D structures.

Atmosphere: not_applicable
Geometry: Periodic Fe3(THT)2(NH4)3 models with explicit NH4+ counterions.
Context: model system
Measurement source: SI p.4/44 · First-principle calculations of Fe3(THT)2(NH4)3 layers · Figs. S9-S12; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT direct bandgap, eclipsed AA-stacked multilayer	~0.65 eV	—	—	Caption Approximate	SI p.21/44 · Electronic structure · Fig. S12
DFT direct bandgap, inclined AA-stacked multilayerMarked as a best value within this paper	~0.35 eV	—	—	Caption Approximate	SI p.18/44 · Electronic structure · Fig. S9
DFT direct bandgap, monolayer	~0.3 eV	—	—	Caption Approximate	SI p.20/44 · Electronic structure · Fig. S11
Relative energy of AB stacking	0.37 eV higher than inclined AA	—	—	Text Exact Reported	SI p.7/44 · Structural characterization · Fig. S3
Relative energy of eclipsed AA stacking	0.10 eV higher than inclined AA	—	—	Text Exact Reported	SI p.7/44 · Structural characterization · Fig. S3
Average carrier effective mass used for mobilityMarked as a best value within this paper	mavg* = 0.88 m0	—	—	Text Exact Reported	main p.3, article p.1029 · Photoconductivity by TRTS · Supplementary Table S3
Electron effective mass, inclined AA stackingMarked as a best value within this paper	me*/m0 = 0.98	—	—	SI Table Exact Reported	SI p.22/44 · Table S3 · Table S3
Hole effective mass, inclined AA stackingMarked as a best value within this paper	mh*/m0 = 0.78	—	—	SI Table Exact Reported	SI p.22/44 · Table S3 · Table S3