Computational Modelling — Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks

3 measurement groups · 21 results

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

DFT electronic-structure calculations

Density functional theory

Cu-S-HHS DFT model · Model

Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.

Context: pristine framework sample
Measurement source: S65-S68 · 22. Computational Study of Electronic Properties · Figures S74-S81 / Table S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-S-HHS DFT average effective mass	1.03 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-S-HHS DFT electron effective mass	4.2 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-S-HHS DFT hole effective mass	0.59 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
TS-S ligand core for Cu-S-HHS HOMO level	-5.879 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
TS-S ligand core for Cu-S-HHS LUMO level	-1.639 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
Cu-S-HHS single-layer metal band	metal band crosses the Fermi level	—	—	Text Qualitative	24159 · Theoretical Calculation · Figure 6d

DFT electronic-structure calculations

Density functional theory

Cu-Se-HHS DFT model · Model

Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.

Context: pristine framework sample
Measurement source: S65-S68 · 22. Computational Study of Electronic Properties · Figures S74-S81 / Table S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-Se-HHS bulk out-of-plane band behaviour	bulk band crosses the Fermi level in A-Gamma direction	—	—	Text Qualitative	24159 · Theoretical Calculation · Figure 6f
Cu-Se-HHS DFT average effective mass	0.62 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-Se-HHS DFT electron effective mass	0.41 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-Se-HHS DFT hole effective mass	1.32 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
TSe-S ligand core for Cu-Se-HHS HOMO level	-5.803 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
TSe-S ligand core for Cu-Se-HHS LUMO level	-1.605 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
Cu-Se-HHS single-layer metal band	metal band crosses the Fermi level	—	—	Text Qualitative	24159 · Theoretical Calculation · Figure 6d

DFT electronic-structure calculations

Density functional theory

Cu-Te-HHS DFT model · Model

Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.

Context: pristine framework sample
Measurement source: S65-S68 · 22. Computational Study of Electronic Properties · Figures S74-S81 / Table S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-Te-HHS bulk out-of-plane band behaviour	bulk band crosses the Fermi level in A-Gamma direction	—	—	Text Qualitative	24159 · Theoretical Calculation · Figure 6f
Cu-Te-HHS DFT average effective mass	0.77 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-Te-HHS DFT electron effective mass	0.56 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
Cu-Te-HHS DFT hole effective mass	1.27 m0	—	—	SI Table Exact Reported	S67 · 22. Computational Study of Electronic Properties · Table S8
TTe-S ligand core for Cu-Te-HHS HOMO level	-5.501 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
TTe-S ligand core for Cu-Te-HHS LUMO level	-1.529 eV	—	—	Figure Axis Approximate	24158 · Theoretical Calculation · Figure 6c
Cu-Te-HHS single-layer metal band	metal band crosses the Fermi level	—	—	Text Qualitative	24159 · Theoretical Calculation · Figure 6d
Cu-Te-HHS model Te-Te interlayer contact	3.67 Å	—	—	Text Exact Reported	24159 · Theoretical Calculation · Figure 6g / Figure S20