Computational Modelling — Control of the Hydroquinone/Benzoquinone Redox State in High-Mobility Semiconducting Conjugated Coordination Polymers

2 measurement groups · 4 results

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

Ag4TTBQ first-principles crystal-structure model · Model

VASP 5.4; GGA with D2 dispersion and PAW potential for relaxation; 6 x 6 x 2 Gamma-centred mesh; 550 eV cutoff; HSE06 band structure/PDOS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap	approximately 0.3 eV	—	approximately	Text Approximate	main p.6 · Results and Discussion · Figure 4b
electron-hole reduced effective mass	0.11 m0	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure 4

Ag4TTHQ first-principles crystal-structure model · Model

VASP 5.4; GGA with D2 dispersion and PAW potential for relaxation; 6 x 6 x 2 Gamma-centred mesh; 550 eV cutoff; HSE06 band structure/PDOS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated electronic band gap	1.5 eV	—	—	Text Rounded Reported	main p.6 · Results and Discussion · Figure 4a
electron-hole reduced effective mass	0.07 m0	—	—	Text Exact Reported	main p.6 · Results and Discussion · Figure 4