Computational Modelling — Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks

9 measurement groups · 27 results

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

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Co-CoOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Co-CoOAPc	162 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Co-CoOAPc	0.33 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Co-CoOAPc	-7.5 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Co-CuOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Co-CuOAPc	34.5 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Co-CuOAPc	0.38 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Co-CuOAPc	-7.8 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Co-NiOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Co-NiOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Co-NiOAPc	0.38 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Co-NiOAPc	-7.9 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Cu-CoOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Cu-CoOAPc	2.1 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Cu-CoOAPcMarked as a best value within this paper	0.04 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Cu-CoOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Cu-CuOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Cu-CuOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Cu-CuOAPc	0.1 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Cu-CuOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Cu-NiOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Cu-NiOAPc	45.2 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Cu-NiOAPc	0.24 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Cu-NiOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Ni-CoOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Ni-CoOAPc	38.1 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Ni-CoOAPc	0.34 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Ni-CoOAPcMarked as a best value within this paper	-4.3 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Ni-CuOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Ni-CuOAPc	54 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Ni-CuOAPc	0.35 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Ni-CuOAPc	-21.8 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2

VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing

Density functional theory

Ni-NiOAPc monolayer DFT model · Model

Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable

Temperature: 0
Atmosphere: 15 A vacuum gap in periodic model
Geometry: periodic monolayer model
Context: model system
Measurement source: S4 · DFT calculation details · Figure 9; Table 2; Table S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electron effective mass at CB, Ni-NiOAPc	very large m0	—	—	Table Qualitative	9618 · Theoretical Study of Electronic Structures · Table 2
DFT calculated monolayer bandgap, Ni-NiOAPc	0.4 eV	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2
DFT hole effective mass at VB, Ni-NiOAPc	-19.5 m0	—	—	Table Exact Reported	9618 · Theoretical Study of Electronic Structures · Table 2