Computational Modelling — Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance

6 measurement groups · 14 results

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

Co-DHHBTN computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S17-S21 · Computational Study of Electronic Properties · Figures S20; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Average effective mass	2.22 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Electron effective mass	2.56 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Hole effective mass	16.7 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3

Cu-DHHBTN computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S17-S21 · Computational Study of Electronic Properties · Figures S22-S25; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-DHHBTN out-of-plane band dispersion	1.24 eV	—	—	Text Exact Reported	7 · Electronic Properties · Figure 6b-c; Figure S24
Cu-DHHBTN DOS near Fermi level	47 eV	—	—	Text Exact Reported	S19 · Computational Study of Electronic Properties · Figure S23
Average effective mass	2.12 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Electron effective mass	5.72 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Hole effective mass	3.36 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3

Cu-HHB computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S19 · Computational Study of Electronic Properties · Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-HHB DOS near Fermi level	16 eV	—	—	Text Exact Reported	S19 · Computational Study of Electronic Properties · Figure S23

Cu-HHTN computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S19 · Computational Study of Electronic Properties · Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-HHTN DOS near Fermi level	25 eV	—	—	Text Exact Reported	S19 · Computational Study of Electronic Properties · Figure S23

Cu-HHTP computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S19 · Computational Study of Electronic Properties · Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-HHTP DOS near Fermi level	17 eV	—	—	Text Exact Reported	S19 · Computational Study of Electronic Properties · Figure S23

Ni-DHHBTN computational model · Model

CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.

Geometry: periodic DFT model
Context: model_system
Measurement source: S17-S21 · Computational Study of Electronic Properties · Figures S21; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Average effective mass	1.56 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Electron effective mass	2.76 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3
Hole effective mass	3.59 m0	—	—	SI Table Exact Reported	S21 · Computational Study of Electronic Properties · Table S3