Computational Modelling

periodic DFT using VASP; PBEsol relaxation and HSE06 electronic properties

periodic DFT model of Cd2(TTFTB) · Model

Born-von Karman periodic boundary conditions; 5 x 5 x 5 k-mesh; 500 eV plane-wave cutoff; PAW scalar-relativistic pseudopotentials; HSE06 with 25% short-range exact exchange.

Context: model
Measurement source: p005-p006 / SI pp.S5-S6 · Computational Details · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cd2(TTFTB) calculated band gap	Eg = 1.75 eV	—	—	Figure Axis Exact Reported	p006 / SI p.S6 · Figure S1 · Figure S1
Cd2(TTFTB) calculated work function	phi = 5.03 eV	—	—	Visual Estimate Exact Reported	p006 / SI p.S6 · Figure S1 · Figure S1

periodic DFT using VASP; PBEsol relaxation and HSE06 electronic properties

Density functional theory

periodic DFT model of Zn2(TTFTB) · Model

Born-von Karman periodic boundary conditions; 5 x 5 x 5 k-mesh; 500 eV plane-wave cutoff; PAW scalar-relativistic pseudopotentials; HSE06 with 25% short-range exact exchange.

Context: model
Measurement source: p002 / article p.1775 · Computational Details · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT plane-wave cutoff	500 eV	—	—	Text Exact Reported	p005 / SI p.S5 · Computational Details
DFT Brillouin-zone k-mesh	5 x 5 x 5	—	—	Text Exact Reported	p005 / SI p.S5 · Computational Details
Zn2(TTFTB) calculated band gap	Eg = 1.75 eV	—	—	Visual Estimate Exact Reported	p002 / article p.1775 · Results · Figure 1
Zn2(TTFTB) upper valence-band width	400 meV	—	—	Text Rounded Reported	p002 / article p.1775 · Results · Figure 1
Zn2(TTFTB) calculated work function	phi = 4.93 eV	—	—	Visual Estimate Exact Reported	p002 / article p.1775 · Results · Figure 1

2 measurement groups · 7 results