Computational Modelling — Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands

2 measurement groups · 10 results

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

DFT band structure and PDOS using VASP 5.3, GGA-PBE with D2 dispersion and PAW potentials

Density functional theory

as-synthesised Cu4DHTTB crystals/powder · Powder

4 x 8 x 4 Gamma-centred mesh for relaxation, 600 eV plane-wave cutoff, 0.02 eV/A ionic convergence; denser 6 x 8 x 6 k-point mesh for band structures and PDOS.

Geometry: bulk Cu4DHTTB crystal structure
Context: bulk pristine Cu4DHTTB model based on experimental structure
Measurement source: SI p. 8 · Calculation details · Figure 3d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated indirect band gapMarked as a best value within this paper	~0.2 eV	—	—	Text Approximate	2434 · Results and Discussion · Figure 3d
calculated electron effective mass	0.27 m0	—	—	Text Exact Reported	2434 · Results and Discussion · Figure 3d
calculated hole effective mass	1.348 m0	—	—	Text Exact Reported	2434 · Results and Discussion · Figure 3d
calculated reduced electron-hole effective massMarked as a best value within this paper	0.225 m0	—	—	Text Exact Reported	2434 · Results and Discussion · Figure 3d

DFT electronic-structure comparison of 2D-Cu3BHT, 2D-Cu-DHTTB and 1D-Cu4DHTTB

Density functional theory

2D-Cu-DHTTB computational model · Model

VASP/PBE model structures used to compare planar 2D and non-planar 1D motifs.

Geometry: model systems
Context: computational model systems only
Measurement source: SI pp. 9-10 · Calculation details · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
1D-Cu4DHTTB model intersection angle	~60 deg	—	~	Text Approximate	SI p. 10 · Calculation details · Figure S10c
1D-Cu4DHTTB model band gap	0.04 eV	—	—	Text Exact Reported	SI p. 10 · Calculation details · Figure S10c
2D-Cu3BHT band dispersion around Fermi level	1 eV	—	—	Text Exact Reported	SI p. 9 · Calculation details · Figure S10a
2D-Cu3BHT model band gap	zero band gap	—	—	Text Exact Reported	SI p. 9 · Calculation details · Figure S10a
2D-Cu-DHTTB band dispersion around Fermi level	0.5 eV	—	—	Text Exact Reported	SI p. 9 · Calculation details · Figure S10b
2D-Cu-DHTTB model band gap	zero band gap	—	—	Text Exact Reported	SI p. 9 · Calculation details · Figure S10b