Computational Modelling — A two-dimensional π-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour

2 measurement groups · 10 results

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

Single-layer Cu3C6S6 candidate structures · Model

Particle-swarm structure search; VASP structural optimisation; PBE, LDA and LDA+U(U=4,6) band/DOS calculations for single layer.

Context: Cu3C6S6 model systems
Measurement source: SI p.4-6 · Supplementary Fig. 8; Supplementary Note 1 · Supplementary Fig. 8; Supplementary Table 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated metallic electronic structure	Fermi level cuts very wide bands for AA/AB stacking and single-layer configurations.	—	—	Text Qualitative	main p.6 · XPS and UPS characterizations · Supplementary Fig. 7; Supplementary Fig. 8
Single-layer candidate crystal (a) total energy	-85.52 eV	—	—	SI Table Exact Reported	SI p.6 · Supplementary Table 3 · Supplementary Table 3
Single-layer candidate crystal (b) total energy	-88.13 eV	—	—	SI Table Exact Reported	SI p.6 · Supplementary Table 3 · Supplementary Table 3
Single-layer candidate crystal (c) total energyMarked as a best value within this paper	-90.05 eV	—	—	SI Table Exact Reported	SI p.6 · Supplementary Table 3 · Supplementary Table 3

AA-stacked Cu3C6S6 model · Model

PES scan fixing interlayer separation at 3.38 A; about 1000 ab-plane displacements; 5 x 5 x 11 Monkhorst-Pack for AA and 5 x 5 x 5 for AB.

Context: Cu3C6S6 model systems
Measurement source: main p.4 and p.7 · Structural resolution / Calculation detail · Fig. 3; Supplementary Fig. 3; Supplementary Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT-PBE optimised hexagonal lattice parameter	a = b = 8.76 A	—	—	Text Rounded Reported	main p.3 · Structural resolution · Fig. 2c
AA/AB stacking energy difference	about 65 meV	—	about	Text Approximate	main p.4 · Structural resolution · Supplementary Fig. 3
AA optimised lattice parameter a	8.748 A	—	—	SI Table Exact Reported	SI p.5 · Supplementary Table 1 · Supplementary Table 1
AA optimised lattice parameter c	3.539 A	—	—	SI Table Exact Reported	SI p.5 · Supplementary Table 1 · Supplementary Table 1
AB optimised lattice parameter a	8.748 A	—	—	SI Table Exact Reported	SI p.5 · Supplementary Table 1 · Supplementary Table 1
AB optimised lattice parameter c	6.82 A	—	—	SI Table Exact Reported	SI p.5 · Supplementary Table 1 · Supplementary Table 1