Computational Modelling — Thin film thermoelectric metal-organic framework with high seebeck coefficient and low thermal conductivity

2 measurement groups · 7 results

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

Periodic DFT density of states with VASP; standard and hybrid DFT; HSE06 for DOS; LDA+U force relaxation for TCNQ-infiltrated model

Density functional theory

TCNQ@Cu3(BTC)2 computational model · Model

Periodic boundary conditions, lattice constant 2.63 nm, spin polarisation, Gamma-point-only sampling; TCNQ model coordinated to Cu dimers with water on remaining uncoordinated Cu dimers.

Geometry: Periodic model
Context: Pristine and guest-loaded computational models compared
Measurement source: main p.6, article p.3458 · Electronic Structure Calculations · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pristine Cu3(BTC)2 Fermi-level position	Fermi level lies within the large bandgap, far away from valence and conduction bands	—	—	Text Qualitative	main p.2, article p.3454 · Results · Figure 3a
DOS energy-level broadening	50 meV	—	—	Caption Exact Reported	main p.5, article p.3457 · Figure 3 caption · Figure 3
TCNQ LUMO proximity to Cu3(BTC)2 valence band	within about 50 meV	—	—	Text Approximate	main p.2, article p.3454 · Results · Figure 3b
TCNQ@Cu3(BTC)2 Fermi-level shift	Fermi level moves to within a few tens of meV from the MOF valence band maximum	—	—	Text Approximate	main p.2, article p.3454 · Results · Figure 3b

Molecular dynamics with Green-Kubo heat-flux autocorrelation; CVFF/AMBER parameterisation

Molecular dynamics

TCNQ@Cu3(BTC)2 computational model · Model

DFT-relaxed supercells, anharmonic covalent bonds, Lennard-Jones and Coulomb interactions; thermalised to 300 K; 2x2x2 supercells; 5-10 replicas run for 1 ns.

Temperature: 300 K
Geometry: Crystalline model, intended to approximate single-crystal behaviour
Context: Pristine Cu3(BTC)2, TCNQ@Cu3(BTC)2 and MOF-5 benchmark models
Measurement source: SI pp.6-7 · Molecular dynamics simulations of thermal conductivity · Figure 4b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated thermal conductivity of crystalline Cu3(BTC)2	0.58 W m-1 K-1	—	—	Text Rounded Reported	main p.4, article p.3456 · Results · Figure 4b
Calculated thermal conductivity of MOF-5 benchmark	kappa = 0.25 +/- 0.03 W m-1 K-1	—	+/- 0.03 W m-1 K-1	Text Rounded Reported	main p.4, article p.3456 · Results
Calculated thermal conductivity of crystalline TCNQ@Cu3(BTC)2	3.84 +/- 0.27 W m-1 K-1	—	+/- 0.27 W m-1 K-1	Text Rounded Reported	main p.4, article p.3456 · Results · Figure 4b