Computational Modelling — Exceptionally high charge mobility in phthalocyanine-based poly(benzimidazobenzophenanthroline)-ladder-type two-dimensional conjugated polymers

5 measurement groups · 30 results

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

2DCP-CuPc monolayer DFT model · Model

Monolayer model with 10 A vacuum; Gamma-X-M-Gamma path.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
2DCP-CuPc monolayer averaged electron effective mass	0.427 m0	—	—	Text Exact Reported	S40-S41 · Supplementary Figure 46 discussion · Supplementary Fig. 46; Supplementary Table 1
2DCP-CuPc monolayer averaged hole effective mass	0.369 m0	—	—	Text Exact Reported	S40-S41 · Supplementary Figure 46 discussion · Supplementary Fig. 46; Supplementary Table 1
2DCP-CuPc monolayer reduced effective mass	0.198 m0	—	—	Text Exact Reported	S39-S40 · Supplementary Figure 46 discussion · Supplementary Fig. 46

slipped-AA-stacked 2DCP-CuPc DFT model · Model

AA-slipped stacked model; k grid 2x2x5 for geometry optimisation and 4x4x10 for band structure.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
2DCP-CuPc stacked averaged electron effective mass	0.386 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2
2DCP-CuPc stacked averaged hole effective mass	0.310 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2
2DCP-CuPc electron-hole reduced effective mass	0.172 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2

M1-M6 molecular model compounds · Model

Geometry optimisation in ground state; gas phase.

Context: model_system
Measurement source: S2-S3 · Reaction energetics and HOMO-LUMO energy levels · Fig. 1b; Supplementary Figs. 1-6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M1 HOMO-LUMO gap	2.03 eV	—	—	Table Exact Reported	source data · Figure 1b
M1 HOMO energy	-5.18 eV	—	—	Table Exact Reported	source data · Figure 1b
M1 LUMO energy	-3.15 eV	—	—	Table Exact Reported	source data · Figure 1b
M2 HOMO-LUMO gap	2.03 eV	—	—	Table Exact Reported	source data · Figure 1b
M2 HOMO energy	-5.01 eV	—	—	Table Exact Reported	source data · Figure 1b
M2 LUMO energy	-2.98 eV	—	—	Table Exact Reported	source data · Figure 1b
M3 HOMO-LUMO gap	2.01 eV	—	—	Table Exact Reported	source data · Figure 1b
M3 HOMO energy	-5.23 eV	—	—	Table Exact Reported	source data · Figure 1b
M3 LUMO energy	-3.22 eV	—	—	Table Exact Reported	source data · Figure 1b
M4 HOMO-LUMO gap	1.93 eV	—	—	Table Exact Reported	source data · Figure 1b
M4 HOMO energy	-4.87 eV	—	—	Table Exact Reported	source data · Figure 1b
M4 LUMO energy	-2.94 eV	—	—	Table Exact Reported	source data · Figure 1b
M5 HOMO-LUMO gap	1.74 eV	—	—	Table Exact Reported	source data · Figure 1b
M5 HOMO energy	-4.81 eV	—	—	Table Exact Reported	source data · Figure 1b
M5 LUMO energy	-3.07 eV	—	—	Table Exact Reported	source data · Figure 1b
M6 HOMO-LUMO gapMarked as a best value within this paper	1.54 eV	—	—	Table Exact Reported	source data · Figure 1b
M6 HOMO energy	-5.22 eV	—	—	Table Exact Reported	source data · Figure 1b
M6 LUMO energy	-3.68 eV	—	—	Table Exact Reported	source data · Figure 1b

2DCP-NiPc monolayer DFT model · Model

Monolayer model with 10 A vacuum; Gamma-X-M-Gamma path.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
2DCP-NiPc monolayer averaged electron effective mass	0.479 m0	—	—	Text Exact Reported	S40-S41 · Supplementary Figure 46 discussion · Supplementary Fig. 46; Supplementary Table 1
2DCP-NiPc monolayer averaged hole effective mass	0.400 m0	—	—	Text Exact Reported	S40-S41 · Supplementary Figure 46 discussion · Supplementary Fig. 46; Supplementary Table 1
2DCP-NiPc monolayer reduced effective mass	0.218 m0	—	—	Text Exact Reported	S40-S41 · Supplementary Figure 46 discussion · Supplementary Fig. 46

slipped-AA-stacked 2DCP-NiPc DFT model · Model

AA-slipped stacked model; k grid 2x2x5 for geometry optimisation and 4x4x10 for band structure.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
2DCP-NiPc stacked averaged electron effective mass	0.319 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2
2DCP-NiPc stacked averaged hole effective mass	0.240 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2
2DCP-NiPc electron-hole reduced effective massMarked as a best value within this paper	0.137 m0	—	—	SI Table Exact Reported	S60 · Supplementary Table 2 · Supplementary Table 2