Computational Modelling

DFT/HSE06 band structure, DOS, and effective masses

Cu2(OHPTP) layered bulk DFT model · Model

Layer-stacked bulk model from resolved crystal structure; VASP 5.4.1 PBE+U optimisation and HSE06/POB-TZVP calculations in Crystal17.

Geometry: layered bulk computational model
Context: model system
Measurement source: 6 · Results and Discussion · Figure 3b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
layered bulk alpha spin indirect band gap	0.61 eV	0.61 eV	—	Text Exact Reported	6 · Results and Discussion · Figure 3b
layered bulk beta spin indirect band gap	0.45 eV	0.45 eV	—	Text Exact Reported	6 · Results and Discussion · Figure 3b
unpaired electrons per unit cell	16 unpaired electrons per unit-cell	—	—	Text Exact Reported	6 · Results and Discussion · Figure 3b
electron effective mass	m_e = 0.78 m0	—	—	Text Exact Reported	6 · Results and Discussion · Figure 3b
harmonic mean effective massMarked as a best value within this paper	m* = 0.96 m0	—	—	Text Exact Reported	6 · Results and Discussion · Figure 3b
hole effective mass	m_h = 1.21 m0	—	—	Text Exact Reported	6 · Results and Discussion · Figure 3b

DFT/HSE06 band structure and DOS

Density functional theory

Cu2(OHPTP) monolayer DFT model · Model

Experimental cell parameters, VASP 5.4.1 optimisation with PBE+U (U=4 eV, J=1 eV), 500 eV cutoff, 1x1x3 k-grid; HSE06/POB-TZVP band calculations in Crystal17.

Geometry: monolayer computational model
Context: model system
Measurement source: 18 · Section L · Figure 3a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
monolayer band gap	0.75 eV	0.75 eV	—	Text Exact Reported	6 · Results and Discussion · Figure 3a

2 measurement groups · 7 results