Computational Modelling — Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks

4 measurement groups · 8 results

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

DFT model of Ni3(HATI_H)2 · Model

DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.

Geometry: bulk and monolayer model
Context: model system
Measurement source: p004-p005 · Modeling and First-principles calculations · Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
energy band dispersion near Fermi levelMarked as a best value within this paper	up to 0.5 eV	—	—	Text Approximate	p005 · Optoelectronic and Charge Transport Properties · Figure 3e
AA-serrated model relative stabilityMarked as a best value within this paper	at least 275 kJ mol-1 per unit cell lower than other stacking modes	—	at least	Text Approximate	p003 · Structural Elucidation · Figure S7
calculated bulk band gap	0.07 eV	—	—	Text Exact Reported	p005 · Optoelectronic and Charge Transport Properties · Figure 3e; Figure S12

DFT model of Ni3(HATI_iPr)2 · Model

DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.

Geometry: bulk and monolayer model
Context: model system
Measurement source: p003,p005 · Structural Elucidation; Optoelectronic and Charge Transport Properties · Figure 3f; Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
energy band dispersion near Fermi level	only 0.05 eV	—	—	Text Approximate	p006 · Optoelectronic and Charge Transport Properties · Figure 3f
calculated bulk band gapMarked as a best value within this paper	0.47 eV	—	—	Text Exact Reported	p005 · Optoelectronic and Charge Transport Properties · Figure 3f; Figure S12

DFT model of Ni3(HATI_nPr)2 · Model

DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.

Geometry: bulk and monolayer model
Context: model system
Measurement source: p003,p005 · Structural Elucidation; Optoelectronic and Charge Transport Properties · Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated bulk band gap	0.27 eV	—	—	Text Exact Reported	p005 · Optoelectronic and Charge Transport Properties · Figure S12

DFT model of Ni3(HATI_vPr)2 · Model

DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.

Geometry: bulk and monolayer model
Context: model system
Measurement source: p003,p005 · Structural Elucidation; Optoelectronic and Charge Transport Properties · Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated bulk band gap	0.26 eV	—	—	Text Exact Reported	p005 · Optoelectronic and Charge Transport Properties · Figure S12
AA-inclined model relative stability	lower by 82-243 kJ mol-1 per unit cell than AB and AA-serrated stacking	—	—	Text Range	p003 · Structural Elucidation · Figure S7